data_Zn2GaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   142.04
_cell_angle_beta   142.04
_cell_angle_gamma   54.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GaBr
_chemical_formula_sum   'Zn2 Ga1 Br1'
_cell_volume   94.58
_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
  Zn  Zn2  1  0.05  0.0  0.8  1.0
  Zn  Zn3  1  0.0  0.05  0.8  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.61  1.0

data_Zn2GaBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   117.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2GaBr
_chemical_formula_sum   'Zn4 Ga2 Br2'
_cell_volume   189.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zn  Zn0  4  0.28  0.47  0.75  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.11  0.5  0.61  1.0

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