data_TiAg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   4.42
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2Ru
_chemical_formula_sum   'Ti1 Ag2 Ru1'
_cell_volume   64.92
_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
  Ag  Ag0  1  0.38  0.21  0.34  1.0
  Ag  Ag1  1  0.38  0.21  0.98  1.0
  Ru  Ru2  1  0.0  0.0  0.66  1.0

data_TiAg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.42
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2Ru
_chemical_formula_sum   'Ti1 Ag2 Ru1'
_cell_volume   64.92
_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  Ti0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.38  0.21  0.34  1.0
  Ag  Ag2  1  0.38  0.21  0.98  1.0
  Ru  Ru3  1  0.0  0.0  0.66  1.0

Ti Ag Ag Ru
Ti Ag Ag Ru 0 2 o o - 0 1 o o o 0 3 o o - 1 3 o o o 1 2 o o - 2 3 o o o 