data_9009217
_publ_section_title
;Post-perovskite phase transition in MgSiO3 Sample: P = 121 GPa, T = 300 K
 Note: CaIrO3-type structure from ab initio calculations using observed cell
 parameters
;
_journal_name_full               Science
_journal_page_first              855
_journal_page_last               858
_journal_paper_doi               10.1126/science.1095932
_journal_volume                  304
_journal_year                    2004
_chemical_formula_structural     MgSiO3
_chemical_formula_sum            'Mg O3 Si'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   2.456
_cell_length_b                   8.042
_cell_length_c                   6.093
_cell_volume                     120.344
_diffrn_ambient_pressure         1.21e+08
_diffrn_ambient_temperature      300
_exptl_crystal_density_diffrn    5.541
_[local]_cod_chemical_formula_sum_orig 'Mg Si O3'
_cod_database_code               9009217
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
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
Mg 0.00000 0.25300 0.25000
Si 0.00000 0.00000 0.00000
O1 0.00000 0.92300 0.25000
O2 0.00000 0.63100 0.43600
