data_[Tm6Fe2]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1568]
_cell_length_b [3.6446]
_cell_length_c [7.8594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm3Fe]
_chemical_formula_sum '[Tm6 Fe2]'
_cell_volume [201.8067]
_cell_formula_units_Z [2]
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  0.0837  0.7500  0.8306  1.0
  Tm  Tm1  2  0.2753  0.7500  0.4760  1.0
  Tm  Tm2  2  0.4003  0.2500  0.1357  1.0
  Fe  Fe3  2  0.3319  0.2500  0.7438  1.0
]