data_[La12Te4As6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7528]
_cell_length_b [4.4329]
_cell_length_c [9.0734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Te2As3I]
_chemical_formula_sum '[La12 Te4 As6 I2]'
_cell_volume [765.8772]
_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  0.0071  0.0000  0.7232  1.0
  La  La1  4  0.1611  0.5000  0.5989  1.0
  La  La2  4  0.1776  0.5000  0.0693  1.0
  Te  Te3  4  0.1651  0.0000  0.3301  1.0
  As  As4  4  0.1652  0.0000  0.8330  1.0
  As  As5  2  0.0000  0.5000  0.5000  1.0
  I  I6  2  0.0000  0.5000  0.0000  1.0
]