data_[La28Tl4Se20]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3276]
_cell_length_b [14.2270]
_cell_length_c [25.8791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La7TlSe5]
_chemical_formula_sum '[La28 Tl4 Se20]'
_cell_volume [1593.3503]
_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  8  0.0000  0.1365  0.5356  1
  La  La1  8  0.0000  0.3192  0.1747  1
  La  La2  8  0.0000  0.4083  0.6086  1
  La  La3  4  0.0000  0.0252  0.2500  1
  Tl  Tl4  4  0.0000  0.3017  0.7500  1
  Se  Se5  8  0.0000  0.0456  0.6409  1
  Se  Se6  8  0.0000  0.2266  0.0707  1
  Se  Se7  4  0.0000  0.5000  0.0000  1
]