data_V2MoCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   140.84
_cell_angle_beta   140.84
_cell_angle_gamma   56.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2MoCl
_chemical_formula_sum   'V2 Mo1 Cl1'
_cell_volume   57.66
_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
  V  V2  1  0.0  0.0  0.63  1.0
  V  V3  1  0.0  0.76  0.32  1.0
  Mo  Mo1  1  0.76  0.0  0.32  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_V2MoCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   5.26
_cell_angle_alpha   109.58
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2MoCl
_chemical_formula_sum   'V2 Mo1 Cl1'
_cell_volume   57.66
_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
  V  V0  1  0.55  0.32  0.55  1.0
  V  V1  1  0.63  0.63  0.63  1.0
  Mo  Mo2  1  0.32  0.55  0.55  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

V V Mo Cl
V V Mo Cl 0 2 - o o 0 1 o - o 0 3 o o + 1 2 - + o 