data_[Pr1Sm1Tl2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2270]
_cell_length_b [4.1716]
_cell_length_c [7.8756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7916]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [PrSm(TlS2)2]
_chemical_formula_sum '[Pr1 Sm1 Tl2 S4]'
_cell_volume [226.0805]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1
  Sm  Sm1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  1  0.0000  0.5000  0.5000  1
  Tl  Tl3  1  0.5000  0.0000  0.5000  1
  S  S4  2  0.2298  0.5000  0.2029  1
  S  S5  2  0.2605  0.0000  0.7952  1
]