data_Y2RuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.38
_cell_angle_alpha   97.73
_cell_angle_beta   97.73
_cell_angle_gamma   91.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2RuBr
_chemical_formula_sum   'Y2 Ru1 Br1'
_cell_volume   90.99
_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  Y2  1  0.51  0.13  0.66  1.0
  Y  Y3  1  0.51  0.87  0.66  1.0
  Ru  Ru1  1  0.67  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Y2RuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   91.12
_cell_angle_beta   97.73
_cell_angle_gamma   97.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2RuBr
_chemical_formula_sum   'Y2 Ru1 Br1'
_cell_volume   90.99
_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  Y0  1  0.66  0.51  0.13  1.0
  Y  Y1  1  0.66  0.51  0.87  1.0
  Ru  Ru2  1  -0.0  0.67  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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