scripts/cif_create_AMCSD_pressure_temp_tags: tests/cases/cif_create_AMCSD_pressure_temp_tags_011.inp data_9003733: WARNING, structure marked as 'Annealed at', not taking temperature value.
data_9003733
loop_
_publ_author_name
'Tarantino S C'
'Zema M'
_publ_section_title
;
 Mixing and ordering behavior in manganocolumbite-ferrocolumbite solid solution:
 A single-crystal X-ray diffraction study
 Sample: BRA n18 Qm=0.685 from S. Jose de Safira, Minas Gerais, Brazil
 Sample: Annealed at T = 600 C for t = 20 m
 Note: Occupancies calculated assuming complete Fe/Mn disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1291
_journal_page_last               1300
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Fe0.264 Mn0.07 Nb0.633 O2 Ta0.034'
_chemical_name_mineral           Ferrocolumbite
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.2445
_cell_length_b                   5.7265
_cell_length_c                   5.0789
_cell_volume                     414.292
_exptl_crystal_thermal_history   'Annealed at T = 600 C for t = 20 m'
_[local]_cod_chemical_formula_sum_orig '(Fe.264 Nb.633 Mn.07 Ta.034) O2'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
FeA 0.00000 0.32929 0.25000 0.62500 0.00740
NbA 0.00000 0.32929 0.25000 0.20700 0.00740
MnA 0.00000 0.32929 0.25000 0.16500 0.00740
TaA 0.00000 0.32929 0.25000 0.00300 0.00740
NbB 0.16285 0.17715 0.74782 0.84600 0.00620
FeB 0.16285 0.17715 0.74782 0.08300 0.00620
TaB 0.16285 0.17715 0.74782 0.04900 0.00620
MnB 0.16285 0.17715 0.74782 0.02200 0.00620
O1 0.09502 0.10630 0.07210 1.00000 0.00880
O2 0.41991 0.11684 0.09440 1.00000 0.00940
O3 0.75624 0.12194 0.08280 1.00000 0.00800
