data_Nb2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   141.84
_cell_angle_beta   122.95
_cell_angle_gamma   70.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoSe
_chemical_formula_sum   'Nb2 Mo1 Se1'
_cell_volume   68.94
_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  0.68  0.0  0.06  1.0
  Nb  Nb2  1  0.0  0.45  0.13  1.0
  Mo  Mo0  1  0.0  0.0  0.19  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Nb2MoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.9
_cell_length_c   5.13
_cell_angle_alpha   118.52
_cell_angle_beta   109.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoSe
_chemical_formula_sum   'Nb2 Mo1 Se1'
_cell_volume   68.94
_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  0.06  0.38  1.0
  Nb  Nb1  1  0.55  0.67  0.67  1.0
  Mo  Mo2  1  0.0  0.19  0.19  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Nb Nb Mo Se