data_[La4P4I4]
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 [C2/m]
_cell_length_a [7.8740]
_cell_length_b [4.9879]
_cell_length_c [12.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaPI]
_chemical_formula_sum '[La4 P4 I4]'
_cell_volume [460.6483]
_cell_formula_units_Z [4]
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  0.1660  0.0000  0.3431  1.0
  P  P1  4  0.0579  0.5000  0.4291  1.0
  I  I2  4  0.2368  0.5000  0.1742  1.0
]