data_ZrInBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   34.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInBr2
_chemical_formula_sum   'Zr1 In1 Br2'
_cell_volume   102.79
_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  0.91  1.0
  In  In2  1  0.59  0.0  0.95  1.0
  Br  Br0  1  0.59  0.0  0.04  1.0
  Br  Br1  1  0.0  0.0  0.4  1.0

data_ZrInBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.18
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   107.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInBr2
_chemical_formula_sum   'Zr1 In1 Br2'
_cell_volume   102.79
_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  0.09  0.0  0.09  1.0
  In  In1  1  0.05  0.59  0.05  1.0
  Br  Br2  1  0.6  0.0  0.6  1.0
  Br  Br3  1  0.96  0.59  0.96  1.0

Zr In Br Br