data_Nb2POs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   148.81
_cell_angle_beta   131.93
_cell_angle_gamma   58.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2POs
_chemical_formula_sum   'Nb2 P1 Os1'
_cell_volume   62.48
_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  0.47  0.0  0.46  1.0
  Nb  Nb1  1  0.0  0.0  0.28  1.0
  P  P3  1  0.0  0.0  0.22  1.0
  Os  Os2  1  0.47  0.0  0.36  1.0

data_Nb2POs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.45
_cell_length_c   5.47
_cell_angle_alpha   114.03
_cell_angle_beta   105.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2POs
_chemical_formula_sum   'Nb2 P1 Os1'
_cell_volume   62.48
_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  0.01  0.54  0.01  1.0
  Nb  Nb1  1  0.72  0.72  0.72  1.0
  P  P2  1  0.78  0.78  0.78  1.0
  Os  Os3  1  0.11  0.64  0.11  1.0

Nb Nb P Os
Nb Nb P Os 0 3 o o o 1 2 o o o 