data_ZrCrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   144.92
_cell_angle_beta   144.92
_cell_angle_gamma   50.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrCl2
_chemical_formula_sum   'Zr1 Cr1 Cl2'
_cell_volume   75.28
_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  0.84  0.77  1.0
  Cr  Cr2  1  0.0  0.0  0.54  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.84  0.0  0.77  1.0

data_ZrCrCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   6.12
_cell_angle_alpha   107.54
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCrCl2
_chemical_formula_sum   'Zr1 Cr1 Cl2'
_cell_volume   75.28
_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  0.08  0.84  0.08  1.0
  Cr  Cr1  1  0.46  0.0  0.46  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.23  0.0  0.08  1.0

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