data_ZrGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   146.35
_cell_angle_beta   133.64
_cell_angle_gamma   58.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2Br
_chemical_formula_sum   'Zr1 Ga2 Br1'
_cell_volume   80.04
_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  0.11  1.0
  Ga  Ga1  1  0.0  0.31  0.43  1.0
  Ga  Ga2  1  0.7  0.0  0.68  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.61
_cell_length_c   5.86
_cell_angle_alpha   113.18
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2Br
_chemical_formula_sum   'Zr1 Ga2 Br1'
_cell_volume   80.04
_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  0.11  0.11  1.0
  Ga  Ga1  1  0.0  0.68  0.98  1.0
  Ga  Ga2  1  0.69  0.13  0.13  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Ga Ga Br
Zr Ga Ga Br 0 3 o o o 0 1 o o o 2 3 + o + 