data_pxrd
_audit_creation_method 'critic2'
_audit_creation_date 2024-5-2
_chemical_formula_sum 'C Ca O3'
_cell_formula_units_Z 8
_cell_length_a         7.1760356746
_cell_length_b         8.4876637294
_cell_length_c         8.2844546588
_cell_angle_alpha        90.0000
_cell_angle_beta        89.8879
_cell_angle_gamma        90.0000
_cell_volume           504.586757
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P2_1/c'
_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '-x,-y,-z'
 3 '-x,-1/2+y,-1/2-z'
 4 'x,-1/2-y,-1/2+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1    C     0.13585222683050 0.74178504870380 0.98684581323700 
C2    C     0.36382608149020 0.25602608510890 0.73820393227320 
Ca1   Ca    0.01609351645750 0.98497413637340 0.77407211299540 
Ca2   Ca    0.50000000000000 0.00000000000000 0.00000000000000 
Ca3   Ca    0.50000000000000 0.50000000000000 0.00000000000000 
O1    O     0.04145277530290 0.71705964544350 0.86165693875300 
O2    O     0.45839293953630 0.24240099410230 0.11097332701600 
O3    O     0.17126005182260 0.88988078118740 0.02495485054300 
O4    O     0.32457953460520 0.12093414934300 0.80271285318480 
O5    O     0.68420163268330 0.89248841946290 0.71140922255720 
O6    O     0.19540275602690 0.62605268883200 0.07175395954600 
