data_Ni2OsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   129.38
_cell_angle_beta   129.38
_cell_angle_gamma   74.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2OsBr
_chemical_formula_sum   'Ni2 Os1 Br1'
_cell_volume   56.09
_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
  Ni  Ni1  1  0.96  0.0  0.83  1.0
  Ni  Ni2  1  0.0  0.96  0.83  1.0
  Os  Os3  1  0.0  0.0  0.65  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ni2OsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   127.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2OsBr
_chemical_formula_sum   'Ni4 Os2 Br2'
_cell_volume   112.17
_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
  Ni  Ni0  4  0.02  0.02  0.87  1.0
  Os  Os1  2  0.0  0.0  0.65  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ni Ni Os Br