#------------------------------------------------------------------------------
#$Date: 2011-03-08 09:52:22 +0200 (Tue, 08 Mar 2011) $
#$Revision: 1586 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2000488-reset-limits.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000488
loop_
_publ_author_name
'Fornasini, M. L.'
'Pani, M.'
_publ_contact_author
;             Prof. Maria L. Fornasini
              Istituto di Chimica Fisica
              University of Genoa
              Corso Europa 26
              16132 Genova
              Italy
;
_publ_section_title
;
 Ba~15~Al~13.4~Ga~14.5~, a disordered structure derived from Sr~5~Al~9~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2067
_journal_page_last               2069
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'Ba15 Al13.4 Ga14.5'
_chemical_formula_sum            'Al13.4 Ba15 Ga14.5'
_[local]_cod_chemical_formula_sum_orig 'Ba15 Al13.4 Ga14.5'
_chemical_formula_weight         3432.4
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2 "'
_symmetry_space_group_name_H-M   'R -3 m'
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV. Tables 2.2B
and 2.3.1)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   6.0770(10)
_cell_length_b                   6.0770(10)
_cell_length_c                   36.659(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      25
_cell_volume                     1172.4(3)
_computing_cell_refinement       'Enraf-Nonius CAD-4 software'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_structure_refinement  'Shelx76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            2491
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    21.6
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  .47
_exptl_absorpt_correction_type   'empirical and sphere'
_exptl_crystal_colour            'Crystal colour?'
_exptl_crystal_density_diffrn    4.86
_exptl_crystal_description       Prism
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .07
_refine_diff_density_max         3.4
_refine_diff_density_min         -4.0
_refine_ls_goodness_of_fit_obs   5.8
_refine_ls_number_parameters     25
_refine_ls_number_reflns         449
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/[\s^2^(F)+0.00063F^2^]
_refine_ls_wR_factor_obs         .081
_reflns_number_observed          449
_reflns_number_total             490
_reflns_observed_criterion       F>3\s(F)
_[local]_cod_data_source_file    na1010.cif
_[local]_cod_data_source_block   na1010
_[local]_cod_cif_authors_sg_H-M  R-3m
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Ba1 .0000 .0000 .21480(10) .0131(4) 1.0
Ba2 .0000 .0000 .31650(10) .0134(4) 1.0
Ba3 .0000 .0000 .5000 .0220(5) 1.0
Ga1 .0000 .0000 .12180(10) .0205(6) 1.0
Ga2 .0000 .0000 .0338(3) .023(3) .310(10)
Al1 .0000 .0000 .0000 .037(5) .690(10)
X .1960(4) .8040(4) .07210(10) .0450(10) 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 .0128(5) .0128(5) .0137(6) .0064(2) .0 .0
Ba2 .0144(5) .0144(5) .0113(6) .0072(2) .0 .0
Ba3 .0225(6) .0225(6) .0210(10) .0113(3) .0 .0
Ga1 .0198(8) .0198(8) .0220(10) .0099(4) .0 .0
Ga2 .010(3) .010(3) .049(6) .0050(10) .0 .0
Al .036(6) .036(6) .040(10) .018(3) .0 .0
X .0320(10) .0320(10) .035(2) -.0100(10) .0174(9) -.0174(9)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
Ba1 Ga1 3.410(10) no
Ba1 X 3.500(10) no
Ba1 Ga1 3.510(10) no
Ba1 Ba2 3.730(10) no
Ba1 Ba3 3.930(10) no
Ba2 Al 3.560(10) no
Ba2 Ga2 3.560(10) no
Ba2 X 3.570(10) no
Ba2 X 3.660(10) no
Ba2 Ba2 3.720(10) no
Ba2 Ba1 3.730(10) no
Ba2 Ga2 3.970(10) no
Ba3 X 3.760(10) no
Ba3 Ga1 3.870(10) no
Ba3 Ba1 3.930(10) no
Ga1 X 2.750(10) yes
Ga1 Ga2 3.230(10) yes
Ga1 Ba1 3.410(10) yes
Ga1 Ba1 3.510(10) yes
Ga1 Ba3 3.870(10) yes
Ga2 Ga2 2.48(2) yes
Ga2 X 2.490(10) yes
Ga2 Ga1 3.230(10) yes
Ga2 Ba2 3.560(10) yes
Ga2 Ba2 3.970(10) yes
Al X 3.350(10) yes
Al Ba2 3.560(10) yes
X Ga2 2.490(10) yes
X X 2.500(10) yes
X Ga1 2.750(10) yes
X Al 3.350(10) yes
X Ba1 3.500(10) yes
X Ba2 3.570(10) yes
X Ba2 3.660(10) yes
X Ba3 3.760(10) yes
_cod_database_code 2000488
