data_CaCuOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   2.75
_cell_angle_alpha   102.68
_cell_angle_beta   102.68
_cell_angle_gamma   121.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuOs2
_chemical_formula_sum   'Ca1 Cu1 Os2'
_cell_volume   63.93
_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
  Cu  Cu1  1  0.7  0.0  0.0  1.0
  Os  Os2  1  0.73  0.59  0.23  1.0
  Os  Os3  1  0.73  0.41  0.23  1.0

data_CaCuOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.83
_cell_length_c   5.52
_cell_angle_alpha   114.85
_cell_angle_beta   102.68
_cell_angle_gamma   93.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuOs2
_chemical_formula_sum   'Ca1 Cu1 Os2'
_cell_volume   63.93
_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
  Cu  Cu1  1  0.0  0.0  0.7  1.0
  Os  Os2  1  0.64  0.41  0.14  1.0
  Os  Os3  1  0.82  0.59  0.32  1.0

Ca Cu Os Os