data_[Pr2Tm4Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tm  1.2500  1.7500  1.0950
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0364]
_cell_length_b [12.1780]
_cell_length_c [7.8779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrTm2(TlS2)3]
_chemical_formula_sum '[Pr2 Tm4 Tl6 S12]'
_cell_volume [644.5173]
_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
[
  Pr  Pr0  2  0.0000  0.0000  0.0000  1.0
  Tm  Tm1  4  0.0000  0.3334  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1648  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2403  0.1739  0.1993  1.0
  S  S5  4  0.2179  0.5000  0.1965  1.0
]