data_ZrAsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAsCl2
_chemical_formula_sum   'Zr1 As1 Cl2'
_cell_volume   80.69
_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  Zr3  1  0.93  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.47  0.2  0.56  1.0
  Cl  Cl2  1  0.47  0.8  0.56  1.0

data_ZrAsCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   112.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAsCl2
_chemical_formula_sum   'Zr1 As1 Cl2'
_cell_volume   80.69
_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  0.93  0.0  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.56  0.47  0.2  1.0
  Cl  Cl3  1  0.56  0.47  0.8  1.0

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