data_Nb2Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Os3
_chemical_formula_sum   'Nb2 Os3'
_cell_volume   88.05
_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  0.18  0.26  0.99  1.0
  Nb  Nb1  1  0.0  0.52  0.37  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.18  0.26  0.58  1.0
  Os  Os4  1  0.0  0.52  0.78  1.0

data_Nb2Os3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Os3
_chemical_formula_sum   'Nb2 Os3'
_cell_volume   88.05
_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  0.52  0.37  1.0
  Nb  Nb1  1  0.18  0.26  0.99  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.52  0.78  1.0
  Os  Os4  1  0.18  0.26  0.58  1.0

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