data_[Tm8Pa2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8174]
_cell_length_b [5.4490]
_cell_length_c [19.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm4PaS5]
_chemical_formula_sum '[Tm8 Pa2 S10]'
_cell_volume [404.6309]
_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  4  0.0000  0.0000  0.1971  1
  Tm  Tm1  4  0.0000  0.0000  0.4020  1
  Pa  Pa2  2  0.0000  0.0000  0.0000  1
  S  S3  4  0.0000  0.5000  0.2008  1
  S  S4  4  0.0000  0.5000  0.3976  1
  S  S5  2  0.0000  0.5000  0.0000  1
]