data_TiNi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   132.04
_cell_angle_beta   132.04
_cell_angle_gamma   70.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi2Ru
_chemical_formula_sum   'Ti1 Ni2 Ru1'
_cell_volume   50.22
_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  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.84  0.0  0.85  1.0
  Ni  Ni1  1  0.0  0.84  0.85  1.0
  Ru  Ru2  1  0.0  0.0  0.71  1.0

data_TiNi2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   125.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNi2Ru
_chemical_formula_sum   'Ti2 Ni4 Ru2'
_cell_volume   100.45
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.07  0.08  0.99  1.0
  Ru  Ru2  2  0.29  0.0  0.29  1.0

Ti Ni Ni Ru