data_[Tm12Fe4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0425]
_cell_length_b [3.5693]
_cell_length_c [11.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm3FeB3]
_chemical_formula_sum '[Tm12 Fe4 B12]'
_cell_volume [432.8797]
_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  0.0225  0.5000  0.3758  1
  Tm  Tm1  4  0.1004  0.5000  0.9237  1
  Tm  Tm2  4  0.2289  0.5000  0.2221  1
  Fe  Fe3  4  0.2368  0.0000  0.4118  1
  B  B4  4  0.0635  0.0000  0.0729  1
  B  B5  4  0.0649  0.0000  0.2227  1
  B  B6  4  0.1666  0.0000  0.5469  1
]