data_ZrVCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   145.25
_cell_angle_beta   145.25
_cell_angle_gamma   49.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVCl2
_chemical_formula_sum   'Zr1 V1 Cl2'
_cell_volume   74.44
_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
  Zr  Zr3  1  0.0  0.83  0.78  1.0
  V  V2  1  0.0  0.0  0.56  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.83  0.0  0.78  1.0

data_ZrVCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   6.13
_cell_angle_alpha   107.38
_cell_angle_beta   107.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrVCl2
_chemical_formula_sum   'Zr1 V1 Cl2'
_cell_volume   74.44
_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
  Zr  Zr0  1  0.05  0.83  0.05  1.0
  V  V1  1  0.44  0.0  0.44  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.22  0.0  0.05  1.0

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