data_Nb4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   153.68
_cell_angle_beta   153.68
_cell_angle_gamma   37.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4Os
_chemical_formula_sum   'Nb4 Os1'
_cell_volume   94.15
_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
  Nb  Nb0  1  0.78  0.0  0.71  1.0
  Nb  Nb1  1  0.0  0.0  0.12  1.0
  Nb  Nb2  1  0.0  0.0  0.7  1.0
  Nb  Nb3  1  0.0  0.78  0.71  1.0
  Os  Os4  1  0.0  0.0  0.0  1.0

data_Nb4Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   108.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb4Os
_chemical_formula_sum   'Nb8 Os2'
_cell_volume   188.3
_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
  Nb  Nb0  4  0.39  0.39  0.08  1.0
  Nb  Nb1  2  0.0  0.0  0.3  1.0
  Nb  Nb2  2  0.0  0.0  0.88  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Os
Nb Nb Nb Nb Os 0 3 + - o 0 4 + o + 0 2 + o o 1 4 o o o 2 3 o - o 3 4 o + + 