data_InRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   134.35
_cell_angle_beta   134.35
_cell_angle_gamma   66.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRu2Se
_chemical_formula_sum   'In1 Ru2 Se1'
_cell_volume   67.16
_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
  In  In0  1  0.98  0.0  0.14  1.0
  Ru  Ru1  1  0.0  0.0  0.27  1.0
  Ru  Ru2  1  0.0  0.98  0.14  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_InRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.11
_cell_angle_alpha   112.82
_cell_angle_beta   112.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InRu2Se
_chemical_formula_sum   'In1 Ru2 Se1'
_cell_volume   67.16
_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
  In  In0  1  0.14  0.15  0.15  1.0
  Ru  Ru1  1  0.15  0.14  0.15  1.0
  Ru  Ru2  1  0.27  0.27  0.27  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

In Ru Ru Se
In Ru Ru Se 0 2 + - o 0 1 + o o 0 3 + o o 1 2 o - o 2 3 o + o 