data_[La6P6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5517]
_cell_length_b [4.1977]
_cell_length_c [15.1372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaPI]
_chemical_formula_sum '[La6 P6 I6]'
_cell_volume [543.2720]
_cell_formula_units_Z [6]
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  2  0.2242  0.7500  0.3900  1
  La  La1  2  0.2447  0.2500  0.1007  1
  La  La2  2  0.3273  0.2500  0.7613  1
  P  P3  2  0.0074  0.2500  0.9631  1
  P  P4  2  0.0638  0.2500  0.5159  1
  P  P5  2  0.3524  0.7500  0.2195  1
  I  I6  2  0.0209  0.7500  0.7353  1
  I  I7  2  0.3694  0.7500  0.9239  1
  I  I8  2  0.4409  0.7500  0.5993  1
]