data_[La1Th1Tl2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5034]
_cell_length_b [4.3152]
_cell_length_c [8.2252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LaTh(TlSe2)2]
_chemical_formula_sum '[La1 Th1 Tl2 Se4]'
_cell_volume [254.2895]
_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
[
  La  La0  1  0.5000  0.5000  0.0000  1
  Th  Th1  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
  Se  Se4  2  0.2269  0.5000  0.2118  1
  Se  Se5  2  0.2515  0.0000  0.7847  1
]