data_NiOsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   8.72
_cell_angle_alpha   20.23
_cell_angle_beta   20.23
_cell_angle_gamma   20.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsCl2
_chemical_formula_sum   'Ni1 Os1 Cl2'
_cell_volume   69.3
_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  0.89  1.0
  Os  Os3  1  0.0  0.0  0.14  1.0
  Cl  Cl0  1  0.0  0.0  0.05  1.0
  Cl  Cl1  1  0.0  0.0  0.94  1.0

data_NiOsCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   101.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiOsCl2
_chemical_formula_sum   'Ni2 Os2 Cl4'
_cell_volume   138.6
_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  2  0.0  0.0  0.11  1.0
  Os  Os1  2  0.0  0.0  0.86  1.0
  Cl  Cl2  2  0.0  0.0  0.06  1.0
  Cl  Cl3  2  0.0  0.0  0.95  1.0

Ni Os Cl Cl
Ni Os Cl Cl 0 3 o o o 1 2 o o o 2 3 o o - 