data_Zr2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   4.33
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VCl
_chemical_formula_sum   'Zr2 V1 Cl1'
_cell_volume   76.69
_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  Zr2  1  0.61  0.16  0.0  1.0
  Zr  Zr3  1  0.0  0.16  0.75  1.0
  V  V1  1  0.61  0.0  0.75  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Zr2VCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.33
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VCl
_chemical_formula_sum   'Zr2 V1 Cl1'
_cell_volume   76.69
_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  0.0  0.16  0.75  1.0
  Zr  Zr1  1  0.61  0.16  -0.0  1.0
  V  V2  1  0.61  0.0  0.75  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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