data_CaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   152.26
_cell_angle_beta   141.12
_cell_angle_gamma   48.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2
_chemical_formula_sum   'Ca1 Os2'
_cell_volume   58.95
_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
  Os  Os1  1  0.0  0.0  0.1  1.0
  Os  Os2  1  0.0  0.0  0.61  1.0

data_CaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   3.91
_cell_length_c   5.87
_cell_angle_alpha   109.44
_cell_angle_beta   103.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2
_chemical_formula_sum   'Ca1 Os2'
_cell_volume   58.95
_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
  Os  Os1  1  0.0  0.1  0.1  1.0
  Os  Os2  1  0.0  0.61  0.61  1.0

Ca Os Os