data_[La4P1Au1I2]
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
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.7713]
_cell_length_b [4.3042]
_cell_length_c [8.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4PAuI2]
_chemical_formula_sum '[La4 P1 Au1 I2]'
_cell_volume [259.3915]
_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  0.2181  0.5000  0.2033  1.0
  La  La1  2  0.2592  0.0000  0.7941  1.0
  P  P2  1  0.0000  0.0000  0.0000  1.0
  Au  Au3  1  0.5000  0.5000  0.0000  1.0
  I  I4  1  0.0000  0.5000  0.5000  1.0
  I  I5  1  0.5000  0.0000  0.5000  1.0
]