data_CaOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.59
_cell_angle_alpha   113.14
_cell_angle_beta   113.14
_cell_angle_gamma   33.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2Se
_chemical_formula_sum   'Ca1 Os2 Se1'
_cell_volume   77.99
_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  0.72  1.0
  Os  Os1  1  0.96  0.0  0.79  1.0
  Os  Os2  1  0.12  0.0  0.95  1.0
  Se  Se3  1  0.64  0.0  0.2  1.0

data_CaOs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.29
_cell_length_c   5.59
_cell_angle_alpha   113.14
_cell_angle_beta   90.0
_cell_angle_gamma   106.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaOs2Se
_chemical_formula_sum   'Ca1 Os2 Se1'
_cell_volume   77.99
_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  0.28  1.0
  Os  Os1  1  0.0  0.04  0.21  1.0
  Os  Os2  1  0.0  0.88  0.05  1.0
  Se  Se3  1  0.0  0.36  0.8  1.0

Ca Os Os Se