data_ZrBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   7.55
_cell_angle_alpha   154.55
_cell_angle_beta   142.68
_cell_angle_gamma   45.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr2Cl
_chemical_formula_sum   'Zr1 Br2 Cl1'
_cell_volume   111.75
_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  0.0  0.96  1.0
  Br  Br0  1  0.0  0.42  0.17  1.0
  Br  Br1  1  0.66  0.0  0.79  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_ZrBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.83
_cell_length_c   7.55
_cell_angle_alpha   108.66
_cell_angle_beta   102.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr2Cl
_chemical_formula_sum   'Zr1 Br2 Cl1'
_cell_volume   111.75
_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  0.96  0.96  1.0
  Br  Br1  1  0.0  0.79  0.12  1.0
  Br  Br2  1  0.58  0.75  0.75  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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