data_Nb3Os4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Os4
_chemical_formula_sum   'Nb3 Os4'
_cell_volume   113.09
_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  0.52  0.0  0.58  1.0
  Nb  Nb1  1  0.74  0.18  0.58  1.0
  Nb  Nb2  1  0.26  0.18  0.58  1.0
  Os  Os3  1  0.0  0.0  0.97  1.0
  Os  Os4  1  0.0  0.0  0.19  1.0
  Os  Os5  1  0.0  0.91  0.0  1.0
  Os  Os6  1  0.52  0.45  0.0  1.0

data_Nb3Os4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Os4
_chemical_formula_sum   'Nb3 Os4'
_cell_volume   113.09
_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  0.26  0.18  0.58  1.0
  Nb  Nb1  1  0.52  0.0  0.58  1.0
  Nb  Nb2  1  0.74  0.18  0.58  1.0
  Os  Os3  1  0.0  0.0  0.19  1.0
  Os  Os4  1  0.0  0.0  0.97  1.0
  Os  Os5  1  0.0  0.91  -0.0  1.0
  Os  Os6  1  0.52  0.45  -0.0  1.0

Nb Nb Nb Os Os Os Os
Nb Nb Nb Os Os Os Os 0 1 o o o 0 2 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o - + 2 6 o o + 3 5 o - + 3 4 o o + 3 6 o o + 3 6 - - + 4 5 o - o 4 6 o o o 4 6 - - o 5 6 o + o 5 6 - o o 