data_CaCoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   123.22
_cell_angle_beta   123.22
_cell_angle_gamma   84.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoOs2
_chemical_formula_sum   'Ca1 Co1 Os2'
_cell_volume   62.0
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.15  0.0  0.67  1.0
  Os  Os2  1  0.0  0.0  0.35  1.0
  Os  Os3  1  0.0  0.15  0.67  1.0

data_CaCoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   4.52
_cell_angle_alpha   118.39
_cell_angle_beta   118.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoOs2
_chemical_formula_sum   'Ca1 Co1 Os2'
_cell_volume   62.0
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.67  0.52  0.52  1.0
  Os  Os2  1  0.35  0.35  0.35  1.0
  Os  Os3  1  0.52  0.67  0.52  1.0

Ca Co Os Os
Ca Co Os Os 0 3 o o - 0 1 o o - 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 