data_TiBiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   150.26
_cell_angle_beta   150.26
_cell_angle_gamma   42.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBiRu
_chemical_formula_sum   'Ti1 Bi1 Ru1'
_cell_volume   59.4
_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
  Ti  Ti2  1  0.0  0.0  0.12  1.0
  Bi  Bi0  1  0.0  0.0  0.55  1.0
  Ru  Ru1  1  0.0  0.0  0.55  1.0

data_TiBiRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   111.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBiRu
_chemical_formula_sum   'Ti2 Bi2 Ru2'
_cell_volume   118.81
_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
  Ti  Ti0  2  0.12  0.0  0.12  1.0
  Bi  Bi1  2  0.05  0.5  0.55  1.0
  Ru  Ru2  2  0.05  0.5  0.55  1.0

Ti Bi Ru 0 0 + o + 0 0 o + + 0 2 o o o 0 1 o o o 1 2 o o o 