data_ZrAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   4.68
_cell_angle_alpha   96.31
_cell_angle_beta   96.31
_cell_angle_gamma   31.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Br
_chemical_formula_sum   'Zr1 Al2 Br1'
_cell_volume   81.27
_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  0.26  0.0  0.32  1.0
  Al  Al0  1  0.23  0.0  0.4  1.0
  Al  Al1  1  0.29  0.0  0.24  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_ZrAl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.68
_cell_length_c   5.75
_cell_angle_alpha   96.31
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Br
_chemical_formula_sum   'Zr1 Al2 Br1'
_cell_volume   81.27
_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  0.32  0.26  1.0
  Al  Al1  1  0.0  0.24  0.29  1.0
  Al  Al2  1  0.0  0.4  0.23  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Al Al Br
Zr Al Al Br 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 