data_OsPdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsPdBr
_chemical_formula_sum   'Os1 Pd1 Br1'
_cell_volume   51.02
_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  Os1  1  0.51  0.87  0.16  1.0
  Pd  Pd2  1  0.0  0.74  0.19  1.0
  Br  Br0  1  0.0  0.0  0.14  1.0

data_OsPdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   OsPdBr
_chemical_formula_sum   'Os1 Pd1 Br1'
_cell_volume   51.02
_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
  Pd  Pd0  1  -0.0  0.74  0.19  1.0
  Os  Os1  1  0.51  0.87  0.16  1.0
  Br  Br2  1  0.0  0.0  0.14  1.0

Os Pd Br
Os Pd Br 0 1 o o o 0 2 + + o 1 2 o + o 