data_Nb2MoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   138.5
_cell_angle_beta   138.5
_cell_angle_gamma   60.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoOs
_chemical_formula_sum   'Nb2 Mo1 Os1'
_cell_volume   67.35
_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  0.9  0.32  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.65  1.0
  Os  Os3  1  0.9  0.0  0.32  1.0

data_Nb2MoOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   5.37
_cell_angle_alpha   110.75
_cell_angle_beta   110.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoOs
_chemical_formula_sum   'Nb2 Mo1 Os1'
_cell_volume   67.35
_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
  Nb  Nb1  1  0.58  0.9  0.58  1.0
  Mo  Mo2  1  0.35  0.0  0.35  1.0
  Os  Os3  1  0.68  0.0  0.58  1.0

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