data_NbMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   4.57
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoSe2
_chemical_formula_sum   'Nb1 Mo1 Se2'
_cell_volume   72.53
_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  0.28  0.47  1.0
  Mo  Mo0  1  0.65  0.0  0.14  1.0
  Se  Se2  1  0.0  0.0  0.23  1.0
  Se  Se3  1  0.65  0.28  0.38  1.0

data_NbMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.57
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbMoSe2
_chemical_formula_sum   'Nb1 Mo1 Se2'
_cell_volume   72.53
_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  0.28  0.47  1.0
  Mo  Mo1  1  0.65  0.0  0.14  1.0
  Se  Se2  1  0.0  0.0  0.23  1.0
  Se  Se3  1  0.65  0.28  0.38  1.0

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