# CIF file 

data_findsym-output
_audit_creation_method FINDSYM

_chemical_name_mineral 'Orthorhombic Perovskite'
_chemical_formula_sum 'Ca Ti O3'
 
loop_
_publ_author_name
 'Takamitsu Yamanaka'
 'Noriyuki Hirai'
 'Yutaka Komatsu'
_journal_name_full
;
American Mineralogist
;
_journal_volume 87
_journal_year 2002
_journal_page_first 1183
_journal_page_last 1189
_publ_Section_title
;
 Structure change of Ca$_{1-x}$Sr$_x$TiO$_3$ perovskite with composition and pressure
;

# Found in  AMS Database

_aflow_proto 'AB3C_oP20_62_c_cd_a' 
_aflow_params 'a,b/a,c/a,x2,z2,x3,z3,x4,y4,z4' 
_aflow_params_values '5.4224,1.41099881971,0.996661994689,0.4877,-0.0084,0.0313,0.0586,0.288,0.537,0.213' 
_aflow_Strukturbericht 'None' 
_aflow_Pearson 'oP20' 

_symmetry_space_group_name_Hall "-P 2ac 2n"
_symmetry_space_group_name_H-M "P n m a"
_symmetry_Int_Tables_number 62

_cell_length_a    5.42240
_cell_length_b    7.65100
_cell_length_c    5.40430
_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+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x+1/2,y+1/2,z+1/2
7 x,-y+1/2,z
8 x+1/2,y,-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
Ti1 Ti   4 a 0.00000  0.00000 0.00000  1.00000
Ca1 Ca   4 c 0.48770  0.25000 -0.00840 1.00000
O1  O    4 c 0.03130 0.25000 0.05860  1.00000
O2  O    8 d 0.28800  0.53700 0.21300  1.00000
