data_ReOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   125.1
_cell_angle_beta   125.1
_cell_angle_gamma   81.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReOs2Se
_chemical_formula_sum   'Re1 Os2 Se1'
_cell_volume   60.48
_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
  Re  Re2  1  0.0  0.09  0.72  1.0
  Os  Os0  1  0.09  0.0  0.72  1.0
  Os  Os1  1  0.0  0.0  0.45  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_ReOs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   4.54
_cell_angle_alpha   117.45
_cell_angle_beta   117.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReOs2Se
_chemical_formula_sum   'Re1 Os2 Se1'
_cell_volume   60.48
_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
  Re  Re0  1  0.63  0.72  0.63  1.0
  Os  Os1  1  0.45  0.45  0.45  1.0
  Os  Os2  1  0.72  0.63  0.63  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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