data_YRu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   31.11
_cell_angle_beta   31.11
_cell_angle_gamma   31.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YRu2Br
_chemical_formula_sum   'Y1 Ru2 Br1'
_cell_volume   95.13
_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
  Y  Y3  1  0.0  0.0  0.19  1.0
  Ru  Ru1  1  0.0  0.0  0.79  1.0
  Ru  Ru2  1  0.0  0.0  0.47  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0

data_YRu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.85
_cell_length_b   3.96
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   108.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YRu2Br
_chemical_formula_sum   'Y2 Ru4 Br2'
_cell_volume   190.26
_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
  Y  Y0  2  0.0  0.0  0.81  1.0
  Ru  Ru1  2  0.0  0.0  0.53  1.0
  Ru  Ru2  2  0.0  0.0  0.21  1.0
  Br  Br3  2  0.0  0.0  0.88  1.0

Y Ru Ru Br