data_GaRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   138.45
_cell_angle_beta   138.45
_cell_angle_gamma   60.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaRu2Br
_chemical_formula_sum   'Ga1 Ru2 Br1'
_cell_volume   63.82
_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  0.0  1.0
  Ru  Ru2  1  0.87  0.0  0.28  1.0
  Ru  Ru3  1  0.0  0.0  0.56  1.0
  Br  Br0  1  0.0  0.87  0.28  1.0

data_GaRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   5.27
_cell_angle_alpha   110.78
_cell_angle_beta   110.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaRu2Br
_chemical_formula_sum   'Ga1 Ru2 Br1'
_cell_volume   63.82
_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  Ga0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.44  0.0  0.44  1.0
  Ru  Ru2  1  0.72  0.0  0.59  1.0
  Br  Br3  1  0.59  0.87  0.59  1.0

Ga Ru Ru Br
Ga Ru Ru Br 0 1 - o o 0 3 o - o 0 2 o o - 1 3 + - o 1 2 + o o 2 3 o - o 