data_[Tm6Ti6Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ti  1.5400  1.4000  0.8517
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7720]
_cell_length_b [4.2925]
_cell_length_c [12.1275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmTiRu]
_chemical_formula_sum '[Tm6 Ti6 Ru6]'
_cell_volume [352.5094]
_cell_formula_units_Z [6]
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
[
  Tm  Tm0  2  0.0029  0.7500  0.7071  1
  Tm  Tm1  2  0.3625  0.7500  0.9162  1
  Tm  Tm2  2  0.4869  0.7500  0.6239  1
  Ti  Ti3  2  0.0271  0.2500  0.9124  1
  Ti  Ti4  2  0.1449  0.2500  0.5410  1
  Ti  Ti5  2  0.3383  0.7500  0.2067  1
  Ru  Ru6  2  0.1998  0.2500  0.0971  1
  Ru  Ru7  2  0.2182  0.7500  0.4284  1
  Ru  Ru8  2  0.2996  0.2500  0.7544  1
]