data_NbMo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   145.45
_cell_angle_beta   133.71
_cell_angle_gamma   59.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2Se
_chemical_formula_sum   'Nb1 Mo2 Se1'
_cell_volume   65.29
_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  0.0  0.0  0.73  1.0
  Mo  Mo0  1  0.61  0.0  0.35  1.0
  Mo  Mo1  1  0.0  0.14  0.39  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   3.23
_cell_length_b   4.27
_cell_length_c   5.44
_cell_angle_alpha   113.15
_cell_angle_beta   107.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMo2Se
_chemical_formula_sum   'Nb1 Mo2 Se1'
_cell_volume   65.29
_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  0.27  0.27  0.27  1.0
  Mo  Mo1  1  0.27  0.65  0.27  1.0
  Mo  Mo2  1  0.61  0.75  0.75  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Nb Mo Mo Se