data_ZrIn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   33.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2Br
_chemical_formula_sum   'Zr1 In2 Br1'
_cell_volume   97.89
_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  0.47  0.0  0.11  1.0
  In  In1  1  0.47  0.0  0.56  1.0
  In  In2  1  0.0  0.0  0.67  1.0
  Br  Br0  1  0.0  0.0  0.6  1.0

data_ZrIn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.94
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   106.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2Br
_chemical_formula_sum   'Zr1 In2 Br1'
_cell_volume   97.89
_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  0.89  0.47  0.89  1.0
  In  In1  1  0.33  0.0  0.33  1.0
  In  In2  1  0.44  0.47  0.44  1.0
  Br  Br3  1  0.4  0.0  0.4  1.0

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