data_ZrBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   127.15
_cell_angle_beta   127.15
_cell_angle_gamma   78.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr2Cl
_chemical_formula_sum   'Zr1 Br2 Cl1'
_cell_volume   87.99
_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  0.33  0.0  0.03  1.0
  Br  Br0  1  0.0  0.0  0.06  1.0
  Br  Br1  1  0.0  0.33  0.03  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   4.65
_cell_length_b   4.65
_cell_length_c   5.23
_cell_angle_alpha   116.42
_cell_angle_beta   116.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBr2Cl
_chemical_formula_sum   'Zr1 Br2 Cl1'
_cell_volume   87.99
_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  0.97  0.0  0.3  1.0
  Br  Br1  1  0.3  0.33  0.3  1.0
  Br  Br2  1  0.94  0.0  0.94  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Br Br Cl