data_[La4P2I6]
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 [Cmm2]
_cell_length_a [6.4186]
_cell_length_b [16.5195]
_cell_length_c [19.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [La2PI3]
_chemical_formula_sum '[La4 P2 I6]'
_cell_volume [2014.6427]
_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  0.3770  0.5044  1
  P  P1  2  0.0000  0.5000  0.5873  1
  I  I2  4  0.0000  0.1694  0.5135  1
  I  I3  2  0.0000  0.5000  0.3768  1
]