data_[La2P1Br1Cl1]
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
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2305]
_cell_length_b [4.2305]
_cell_length_c [10.8067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [La2PBrCl]
_chemical_formula_sum '[La2 P1 Br1 Cl1]'
_cell_volume [167.4970]
_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  1  0.0000  0.0000  0.1563  1
  La  La1  1  0.3333  0.6667  0.8520  1
  P  P2  1  0.6667  0.3333  0.0043  1
  Br  Br3  1  0.0000  0.0000  0.6763  1
  Cl  Cl4  1  0.3333  0.6667  0.3111  1
]