data_GaRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   149.04
_cell_angle_beta   133.7
_cell_angle_gamma   56.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaRu2Br
_chemical_formula_sum   'Ga1 Ru2 Br1'
_cell_volume   63.32
_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  0.36  1.0
  Ru  Ru2  1  0.0  0.18  0.8  1.0
  Ru  Ru3  1  0.0  0.0  0.34  1.0
  Br  Br0  1  0.0  0.18  0.15  1.0

data_GaRu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.37
_cell_length_c   5.56
_cell_angle_alpha   113.15
_cell_angle_beta   105.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaRu2Br
_chemical_formula_sum   'Ga1 Ru2 Br1'
_cell_volume   63.32
_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  0.64  0.64  0.64  1.0
  Ru  Ru1  1  0.2  0.38  0.38  1.0
  Ru  Ru2  1  0.66  0.66  0.66  1.0
  Br  Br3  1  0.85  0.03  0.03  1.0

Ga Ru Ru Br