data_NiOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   9.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsBr2
_chemical_formula_sum   'Ni1 Os1 Br2'
_cell_volume   80.12
_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  Ni2  1  0.0  0.0  0.63  1.0
  Os  Os3  1  0.5  0.0  0.68  1.0
  Br  Br0  1  0.0  0.0  0.58  1.0
  Br  Br1  1  0.5  0.0  0.61  1.0

data_NiOsBr2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.99
_cell_length_b   9.67
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   118.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NiOsBr2
_chemical_formula_sum   'Ni1 Os1 Br2'
_cell_volume   80.12
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Ni0  1  0.0  0.37  0.0  1.0
  Os  Os1  1  0.0  0.32  0.5  1.0
  Br  Br2  1  0.0  0.39  0.5  1.0
  Br  Br3  1  0.0  0.42  0.0  1.0

Ni Os Br Br
Ni Os Br Br 0 2 o o o 1 3 o o o 