data_Os3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   116.62
_cell_angle_beta   116.62
_cell_angle_gamma   116.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Os3Se
_chemical_formula_sum   'Os3 Se1'
_cell_volume   61.17
_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
  Os  Os0  1  0.84  0.75  0.95  1.0
  Os  Os1  1  0.0  0.5  0.95  1.0
  Os  Os2  1  0.16  0.75  0.95  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Os3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   116.62
_cell_angle_beta   100.72
_cell_angle_gamma   100.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Os3Se
_chemical_formula_sum   'Os3 Se1'
_cell_volume   61.17
_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
  Os  Os0  1  0.95  0.11  0.19  1.0
  Os  Os1  1  0.95  0.78  0.19  1.0
  Os  Os2  1  0.95  0.95  0.45  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Os Os Os Se
Os Os Os Se 0 3 + + + 1 2 o o o 