data_[Tm4Zr12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0396]
_cell_length_b [7.7716]
_cell_length_c [7.3388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmZr3Ru]
_chemical_formula_sum '[Tm4 Zr12 Ru4]'
_cell_volume [484.2293]
_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  0.0453  0.0000  0.3043  1
  Zr  Zr1  8  0.1918  0.3036  0.7275  1
  Zr  Zr2  4  0.0725  0.5000  0.2713  1
  Ru  Ru3  4  0.2304  0.5000  0.0867  1
]