data_[La4P1I2O1]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0884]
_cell_length_b [4.0938]
_cell_length_c [8.1638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4PI2O]
_chemical_formula_sum '[La4 P1 I2 O1]'
_cell_volume [226.6395]
_cell_formula_units_Z [1]
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  0.2585  0.5000  0.1826  1
  La  La1  2  0.2936  0.0000  0.8209  1
  P  P2  1  0.0000  0.0000  0.0000  1
  I  I3  1  0.0000  0.5000  0.5000  1
  I  I4  1  0.5000  0.0000  0.5000  1
  O  O5  1  0.5000  0.5000  0.0000  1
]