data_OsPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsPd2Se
_chemical_formula_sum   'Os1 Pd2 Se1'
_cell_volume   63.83
_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  0.44  0.0  0.35  1.0
  Pd  Pd1  1  0.0  0.0  0.06  1.0
  Pd  Pd2  1  0.44  0.0  0.87  1.0
  Se  Se3  1  0.0  0.0  0.47  1.0

data_OsPd2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.82
_cell_length_b   4.95
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   OsPd2Se
_chemical_formula_sum   'Os2 Pd4 Se2'
_cell_volume   127.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Pd  Pd0  2  0.0  0.0  0.06  1.0
  Os  Os1  2  0.44  0.0  0.35  1.0
  Pd  Pd2  2  0.44  0.0  0.87  1.0
  Se  Se3  2  0.0  0.0  0.47  1.0

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