scripts/cif_create_AMCSD_pressure_temp_tags: tests/cases/cif_create_AMCSD_pressure_temp_tags_042.inp data_1008355: WARNING, structure marked as 'prepared at', not taking temperature value.
data_1008355
loop_
_publ_author_name
'Bordet, P'
'Chaillout, C'
'Capponi, J J'
'Chenavas, J'
'Marezio, M'
_publ_section_title
;
Crystal structure of Y~0.9~ Ba~2.1~ Cu~3~ O~6~, a compound related to
the high-T~c~ superconductor Y Ba~2~ Cu~3~ O~7~.
;
_journal_coden_ASTM              NATUAS
_journal_name_full               'Nature (London)'
_journal_page_first              687
_journal_page_last               689
_journal_volume                  327
_journal_year                    1987
_chemical_formula_structural     'Y0.9 Ba2.1 Cu3 O6'
_chemical_formula_sum            'Ba2.1 Cu3 O6 Y0.9'
_chemical_name_systematic
;
Yttrium barium copper oxide (.9/2.1/3/6) - prepared at T = 950 C
;
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8715(6)
_cell_length_b                   3.8715(6)
_cell_length_c                   11.738(2)
_cell_volume                     175.9
_exptl_crystal_thermal_history   'prepared at T = 950 C'
_refine_ls_R_factor_all          0.046
_[local]_cod_chemical_formula_sum_orig 'Ba2.1 Cu3 O6 Y.9'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Y3+ 3.000
Cu2+ 1.700
O2- -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 h 0.5 0.5 0.1921(1) 1. 0 d
Y1 Y3+ 1 d 0.5 0.5 0.5 0.89(4) 0 d
Ba2 Ba2+ 1 d 0.5 0.5 0.5 0.11(4) 0 d
Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d
Cu2 Cu2+ 2 g 0. 0. 0.3605(2) 1. 0 d
O1 O2- 2 g 0. 0. 0.154(1) 1. 0 d
O2 O2- 4 i 0.5 0. 0.3794(7) 1. 0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Ba1 0.0105(2) 0. 0. 0.0105(2) 0. 0.0148(4)
Y1 0.0051(5) 0. 0. 0.0051(5) 0. 0.0111(9)
Ba2 0.0051(5) 0. 0. 0.0051(5) 0. 0.0111(9)
Cu1 0.0193(8) 0. 0. 0.0193(8) 0. 0.017(2)
Cu2 0.0029(3) 0. 0. 0.0029(3) 0. 0.0129(8)
O1 0.018(2) 0. 0. 0.018(2) 0. 0.010(5)
O2 0.003(2) 0. 0. 0.009(2) 0. 0.015(3)
