data_NbMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2Se
_chemical_formula_sum   'Nb1 Mo2 Se1'
_cell_volume   67.03
_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  Nb2  1  0.58  0.0  0.0  1.0
  Mo  Mo0  1  0.29  0.09  0.55  1.0
  Mo  Mo1  1  0.29  0.91  0.55  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_NbMo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   116.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2Se
_chemical_formula_sum   'Nb1 Mo2 Se1'
_cell_volume   67.03
_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  0.58  0.0  1.0
  Mo  Mo1  1  0.55  0.29  0.09  1.0
  Mo  Mo2  1  0.55  0.29  0.91  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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