data_[La4Tl8P8S28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9588]
_cell_length_b [6.7547]
_cell_length_c [9.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTl2P2S7]
_chemical_formula_sum '[La4 Tl8 P8 S28]'
_cell_volume [1265.7683]
_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
[
  La  La0  4  0.1526  0.5000  0.8384  1
  Tl  Tl1  4  0.0100  0.0000  0.2532  1
  Tl  Tl2  4  0.1867  0.5000  0.3267  1
  P  P3  4  0.0461  0.5000  0.4661  1
  P  P4  4  0.1648  0.0000  0.0687  1
  S  S5  8  0.0991  0.2541  0.5604  1
  S  S6  8  0.1037  0.2433  0.0412  1
  S  S7  4  0.0108  0.5000  0.2402  1
  S  S8  4  0.2135  0.0000  0.9089  1
  S  S9  4  0.2337  0.0000  0.2788  1
]