data_CaCuOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   150.13
_cell_angle_beta   129.02
_cell_angle_gamma   60.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuOs2
_chemical_formula_sum   'Ca1 Cu1 Os2'
_cell_volume   66.74
_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  0.84  1.0
  Cu  Cu1  1  0.0  0.4  0.66  1.0
  Os  Os2  1  0.0  0.0  0.04  1.0
  Os  Os3  1  0.44  0.0  0.12  1.0

data_CaCuOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.8
_cell_length_c   5.58
_cell_angle_alpha   115.49
_cell_angle_beta   104.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuOs2
_chemical_formula_sum   'Ca1 Cu1 Os2'
_cell_volume   66.74
_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  0.84  0.84  1.0
  Cu  Cu1  1  0.6  0.26  0.26  1.0
  Os  Os2  1  0.0  0.04  0.04  1.0
  Os  Os3  1  0.0  0.12  0.68  1.0

Ca Cu Os Os