scripts/cif_create_AMCSD_pressure_temp_tags: tests/cases/cif_create_AMCSD_pressure_temp_tags_046.inp data_9013273: NOTE, P = 1.78, GPa, 1000000.
data_9013273
loop_
_publ_author_name
'McCarthy, A. C.'
'Downs, R. T.'
'Thompson, R. M.'
'Redhammer, G. J.'
_publ_section_title
;
 In situ high-pressure single-crystal X-ray study of aegirine, NaFe3+Si2O6,
 and the role of M1 size in clinopyroxene compressibility
 Locality: synthetic
 Note: Pressure = 1.78 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1829
_journal_page_last               1837
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum            'Fe Na O6 Si2'
_chemical_name_mineral           Aegirine
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.258
_cell_angle_gamma                90
_cell_length_a                   9.6067
_cell_length_b                   8.7501
_cell_length_c                   5.2698
_cell_volume                     423.034
_diffrn_ambient_pressure         1.78e+06
_exptl_crystal_density_diffrn    3.627
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_4759'
_[local]_cod_chemical_formula_sum_orig 'Na Fe Si2 O6'
_cod_database_code               9013273
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 0.30020 0.25000 0.01368
Fe 0.00000 0.89970 0.25000 0.00811
Si 0.29040 0.09010 0.23550 0.00773
O1 0.11500 0.07920 0.13970 0.01013
O2 0.35950 0.25670 0.30280 0.01140
O3 0.35270 0.01070 0.01100 0.00937
