data_TiRuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   133.25
_cell_angle_beta   133.25
_cell_angle_gamma   68.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRuPt2
_chemical_formula_sum   'Ti1 Ru1 Pt2'
_cell_volume   59.93
_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
  Ru  Ru2  1  0.0  0.0  0.03  1.0
  Pt  Pt0  1  0.93  0.0  0.01  1.0
  Pt  Pt1  1  0.0  0.93  0.01  1.0

data_TiRuPt2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   124.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiRuPt2
_chemical_formula_sum   'Ti2 Ru2 Pt4'
_cell_volume   119.86
_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
  Ru  Ru1  2  0.47  0.5  0.97  1.0
  Pt  Pt2  4  0.45  0.46  0.92  1.0

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