data_Zr2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.67
_cell_angle_alpha   103.85
_cell_angle_beta   103.85
_cell_angle_gamma   38.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BrCl
_chemical_formula_sum   'Zr2 Br1 Cl1'
_cell_volume   82.42
_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  0.36  0.0  0.15  1.0
  Zr  Zr3  1  0.47  0.0  0.34  1.0
  Br  Br0  1  0.92  0.0  0.74  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Zr2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.91
_cell_length_c   5.67
_cell_angle_alpha   103.85
_cell_angle_beta   90.0
_cell_angle_gamma   109.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BrCl
_chemical_formula_sum   'Zr2 Br1 Cl1'
_cell_volume   82.42
_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  0.53  0.66  1.0
  Zr  Zr1  1  0.0  0.64  0.85  1.0
  Br  Br2  1  0.0  0.08  0.26  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Zr Zr Br Cl