data_GaSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   29.47
_cell_angle_beta   29.47
_cell_angle_gamma   29.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSe2Br
_chemical_formula_sum   'Ga1 Se2 Br1'
_cell_volume   95.22
_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
  Ga  Ga1  1  0.0  0.0  0.68  1.0
  Se  Se2  1  0.0  0.0  0.66  1.0
  Se  Se3  1  0.0  0.0  0.1  1.0
  Br  Br0  1  0.0  0.0  0.28  1.0

data_GaSe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.72
_cell_length_b   3.88
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   107.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaSe2Br
_chemical_formula_sum   'Ga2 Se4 Br2'
_cell_volume   190.44
_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
  Ga  Ga0  2  0.0  0.0  0.32  1.0
  Se  Se1  2  0.0  0.0  0.34  1.0
  Se  Se2  2  0.0  0.0  0.9  1.0
  Br  Br3  2  0.0  0.0  0.72  1.0

Ga Se Se Br
Ga Se Se Br 0 1 o o o 2 3 o o o 