data_[La16Sb8Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9253]
_cell_length_b [12.9467]
_cell_length_c [9.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8Sb4Te3]
_chemical_formula_sum '[La16 Sb8 Te6]'
_cell_volume [1084.3751]
_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
[
  La  La0  4  0.0000  0.2486  0.0000  1.0
  La  La1  4  0.0000  0.2524  0.5000  1.0
  La  La2  4  0.2471  0.5000  0.9960  1.0
  La  La3  4  0.2493  0.0000  0.4941  1.0
  Sb  Sb4  4  0.2500  0.2500  0.0000  1.0
  Sb  Sb5  2  0.0000  0.0000  0.0000  1.0
  Sb  Sb6  2  0.0000  0.5000  0.5000  1.0
  Te  Te7  4  0.2500  0.2500  0.5000  1.0
  Te  Te8  2  0.0000  0.0000  0.5000  1.0
]