# CIF file 
data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Post-perovskite MgSiO$_{3}$'
_chemical_formula_sum 'Mg O3 Si'

loop_
_publ_author_name
 'M. Murakami'
 'K. Hirose'
 'K. Kawamura'
 'N. Sata'
 'Y. Ohishi'
_journal_name_full_name
;
 Science
;
_journal_volume 304
_journal_year 2004
_journal_page_first 855
_journal_page_last 858
_publ_Section_title
;
 Post-Perovskite Phase Transition in MgSiO$_{3}$
;

_aflow_title 'Post-perovskite (MgSiO$_{3}$) Structure'
_aflow_proto 'AB3C_oC20_63_a_cf_c'
_aflow_params 'a,b/a,c/a,y_{2},y_{3},y_{4},z_{4}'
_aflow_params_values '2.456,3.27442996743,2.48086319218,0.077,0.747,0.631,-0.064'
_aflow_Strukturbericht 'None'
_aflow_Pearson 'oC20'

_symmetry_space_group_name_H-M "C m c m"
_symmetry_Int_Tables_number 63
 
_cell_length_a    2.45600
_cell_length_b    8.04200
_cell_length_c    6.09300
_cell_angle_alpha 90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma 90.00000
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x,y,-z+1/2
4 -x,-y,z+1/2
5 -x,-y,-z
6 -x,y,z
7 x,-y,z+1/2
8 x,y,-z+1/2
9 x+1/2,y+1/2,z
10 x+1/2,-y+1/2,-z
11 -x+1/2,y+1/2,-z+1/2
12 -x+1/2,-y+1/2,z+1/2
13 -x+1/2,-y+1/2,-z
14 -x+1/2,y+1/2,z
15 x+1/2,-y+1/2,z+1/2
16 x+1/2,y+1/2,-z+1/2
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 Mg   4 a 0.00000 0.00000 0.00000  1.00000
O1  O    4 c 0.00000 0.07700 0.25000  1.00000
Si1 Si   4 c 0.00000 0.74700 0.25000  1.00000
O2  O    8 f 0.00000 0.63100 -0.06400 1.00000
