data_Ru3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   116.1
_cell_angle_beta   116.1
_cell_angle_gamma   116.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru3Br
_chemical_formula_sum   'Ru3 Br1'
_cell_volume   62.09
_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
  Ru  Ru1  1  0.12  0.78  1.0  1.0
  Ru  Ru2  1  0.0  0.45  1.0  1.0
  Ru  Ru3  1  0.88  0.78  1.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ru3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   116.1
_cell_angle_beta   101.55
_cell_angle_gamma   101.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ru3Br
_chemical_formula_sum   'Ru3 Br1'
_cell_volume   62.09
_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
  Ru  Ru0  1  1.0  0.12  0.22  1.0
  Ru  Ru1  1  1.0  0.88  0.22  1.0
  Ru  Ru2  1  1.0  1.0  0.55  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ru Ru Ru Br