data_NbOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbOsSe2
_chemical_formula_sum   'Nb1 Os1 Se2'
_cell_volume   76.49
_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  0.13  1.0
  Os  Os1  1  0.53  0.53  0.21  1.0
  Se  Se2  1  0.0  0.0  0.6  1.0
  Se  Se3  1  0.53  0.53  0.6  1.0

data_NbOsSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbOsSe2
_chemical_formula_sum   'Nb2 Os2 Se4'
_cell_volume   152.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.13  1.0
  Os  Os1  2  0.03  0.5  0.21  1.0
  Se  Se2  2  0.0  0.0  0.6  1.0
  Se  Se3  2  0.03  0.5  0.6  1.0

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