data_Nb2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   124.1
_cell_angle_beta   124.1
_cell_angle_gamma   83.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2MoCl
_chemical_formula_sum   'Nb2 Mo1 Cl1'
_cell_volume   68.18
_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  0.2  0.76  1.0
  Nb  Nb3  1  0.2  0.0  0.76  1.0
  Mo  Mo1  1  0.0  0.0  0.52  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Nb2MoCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   131.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2MoCl
_chemical_formula_sum   'Nb4 Mo2 Cl2'
_cell_volume   136.37
_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  4  0.34  0.1  0.44  1.0
  Mo  Mo1  2  0.48  0.0  0.48  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Nb Nb Mo Cl