#------------------------------------------------------------------------------
#$Date: 2010-03-30 16:58:41 +0300 (Tue, 30 Mar 2010) $
#$Revision: 1222 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/9001907-broken-unit-cell.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001907
loop_
_publ_author_name
'Giester G'
'Ni Y'
'Jarosch D'
'Hughes J M'
'Ronsbo J G'
'Yang Z'
'Zemann J'
_publ_section_title
;
 Cordylite-(Ce): A crystal chemical investigation of material from four
 localities, including type material
 Sample: from Mont St. Hilaire, determined by the Miami group,
 refinement based on F
;
_journal_name_full               'American Mineralogist'
_journal_page_first              178
_journal_page_last               184
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum            'C4 Ba Ce2 F Na O12'
_[local]_cod_chemical_formula_sum_orig 'Ba Ce2 Na F C4 O12'
_chemical_name_mineral           Cordylite-(Ce)
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00
_cell_angle_beta                 89.98
_cell_angle_gamma                120.01
_cell_length_a                   5.09335
_cell_length_b                   5.09335
_cell_length_c                   23.049
_cell_volume                     517.833
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.00000 0.00000 0.00000 0.01140
Ce 0.33333 0.66667 0.35331 0.00820
Na 0.33333 0.66667 0.75000 0.01600
F 0.33333 0.66667 0.25000 0.02400
C1 0.00000 0.00000 0.67790 0.01200
C2 0.66667 0.33333 0.43400 0.00900
O1 0.14450 0.28900 0.67600 0.01600
O2 0.52170 0.04340 0.43520 0.01200
_cod_database_code 9001907
