data_[Tm4Th8Mn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0365]
_cell_length_b [9.6278]
_cell_length_c [6.1837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmTh2Mn]
_chemical_formula_sum '[Tm4 Th8 Mn4]'
_cell_volume [418.9180]
_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  0.0499  0.2500  0.8493  1
  Th  Th1  8  0.1672  0.0675  0.3255  1
  Mn  Mn2  4  0.1036  0.7500  0.5934  1
]