data_[La3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6799]
_cell_length_b [3.6799]
_cell_length_c [13.1272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaCl]
_chemical_formula_sum '[La3 Cl3]'
_cell_volume [153.9466]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1.0
  Cl  Cl1  3  0.0000  0.0000  0.0000  1.0
]