data_[Tm4Fe4Mo4]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.4281]
_cell_length_b [6.4281]
_cell_length_c [5.8713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [TmFeMo]
_chemical_formula_sum '[Tm4 Fe4 Mo4]'
_cell_volume [242.6042]
_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  0.2496  0.7504  0.7500  1
  Fe  Fe1  4  0.0492  0.0492  0.0000  1
  Mo  Mo2  4  0.1956  0.8044  0.2500  1
]