data_CaCoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.43
_cell_angle_alpha   100.15
_cell_angle_beta   100.15
_cell_angle_gamma   34.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoOs2
_chemical_formula_sum   'Ca1 Co1 Os2'
_cell_volume   67.75
_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  0.03  0.0  0.79  1.0
  Co  Co1  1  0.63  0.0  0.27  1.0
  Os  Os2  1  0.95  0.0  0.12  1.0
  Os  Os3  1  0.48  0.0  0.82  1.0

data_CaCoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.73
_cell_length_c   5.43
_cell_angle_alpha   100.15
_cell_angle_beta   90.0
_cell_angle_gamma   107.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoOs2
_chemical_formula_sum   'Ca1 Co1 Os2'
_cell_volume   67.75
_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  0.97  0.21  1.0
  Co  Co1  1  0.0  0.37  0.73  1.0
  Os  Os2  1  0.0  0.05  0.88  1.0
  Os  Os3  1  0.0  0.52  0.18  1.0

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