data_NbBiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   2.96
_cell_angle_alpha   103.28
_cell_angle_beta   103.28
_cell_angle_gamma   117.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBiOs2
_chemical_formula_sum   'Nb1 Bi1 Os2'
_cell_volume   71.32
_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  Nb1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.85  0.0  0.0  1.0
  Os  Os2  1  0.77  0.35  0.33  1.0
  Os  Os3  1  0.77  0.65  0.33  1.0

data_NbBiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   5.13
_cell_length_c   5.5
_cell_angle_alpha   116.34
_cell_angle_beta   103.28
_cell_angle_gamma   94.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBiOs2
_chemical_formula_sum   'Nb1 Bi1 Os2'
_cell_volume   71.32
_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  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.0  0.85  1.0
  Os  Os2  1  0.68  0.35  0.12  1.0
  Os  Os3  1  0.97  0.65  0.42  1.0

Nb Bi Os Os
Nb Bi Os Os 0 1 - o o 2 3 o o o 