data_[La12As2P4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5393]
_cell_length_b [13.0599]
_cell_length_c [8.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6AsP2I3]
_chemical_formula_sum '[La12 As2 P4 I6]'
_cell_volume [764.5827]
_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  8  0.2354  0.1706  0.1941  1.0
  La  La1  4  0.2231  0.5000  0.1933  1.0
  As  As2  2  0.0000  0.0000  0.0000  1.0
  P  P3  4  0.0000  0.3332  0.0000  1.0
  I  I4  4  0.0000  0.1647  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]