data_CaPOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPOs
_chemical_formula_sum   'Ca1 P1 Os1'
_cell_volume   61.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.97  0.14  0.28  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.0  0.27  0.0  1.0

data_CaPOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPOs
_chemical_formula_sum   'Ca1 P1 Os1'
_cell_volume   61.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.97  0.14  0.28  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.27  0.0  1.0

Ca P Os
Ca P Os 0 2 + o o 0 1 + o o 1 2 o o o 