data_[Tm4Be4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Be  1.5700  1.0500  0.5900
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2050]
_cell_length_b [3.3985]
_cell_length_c [4.8004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmBeRu]
_chemical_formula_sum '[Tm4 Be4 Ru4]'
_cell_volume [195.2224]
_cell_formula_units_Z [4]
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  4  0.1062  0.5000  0.3081  1
  Be  Be1  4  0.2272  0.5000  0.8777  1
  Ru  Ru2  4  0.0988  0.0000  0.8046  1
]