data_ZrGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   7.08
_cell_angle_alpha   106.4
_cell_angle_beta   106.4
_cell_angle_gamma   35.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaBr2
_chemical_formula_sum   'Zr1 Ga1 Br2'
_cell_volume   121.89
_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  0.81  0.0  0.45  1.0
  Ga  Ga2  1  0.88  0.0  0.64  1.0
  Br  Br0  1  0.67  0.0  0.47  1.0
  Br  Br1  1  0.47  0.0  0.58  1.0

data_ZrGaBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.59
_cell_length_c   7.08
_cell_angle_alpha   106.4
_cell_angle_beta   90.0
_cell_angle_gamma   107.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaBr2
_chemical_formula_sum   'Zr1 Ga1 Br2'
_cell_volume   121.89
_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  0.0  0.19  0.55  1.0
  Ga  Ga1  1  0.0  0.12  0.36  1.0
  Br  Br2  1  0.0  0.33  0.53  1.0
  Br  Br3  1  0.0  0.53  0.42  1.0

Zr Ga Br Br