data_TiAg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   141.7
_cell_angle_beta   127.13
_cell_angle_gamma   67.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2Ru
_chemical_formula_sum   'Ti1 Ag2 Ru1'
_cell_volume   66.71
_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  0.2  1.0
  Ag  Ag0  1  0.0  0.3  0.22  1.0
  Ag  Ag1  1  0.0  0.0  0.23  1.0
  Ru  Ru2  1  0.0  0.3  0.24  1.0

data_TiAg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.59
_cell_length_c   5.16
_cell_angle_alpha   116.43
_cell_angle_beta   109.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAg2Ru
_chemical_formula_sum   'Ti1 Ag2 Ru1'
_cell_volume   66.71
_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  0.2  0.2  1.0
  Ag  Ag1  1  0.0  0.23  0.23  1.0
  Ag  Ag2  1  0.7  0.92  0.92  1.0
  Ru  Ru3  1  0.7  0.95  0.95  1.0

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