data_[La3Br3F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1776]
_cell_length_b [4.1776]
_cell_length_c [16.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaBrF2]
_chemical_formula_sum '[La3 Br3 F6]'
_cell_volume [247.0825]
_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  0.3182  1
  Br  Br1  3  0.0000  0.0000  0.5090  1
  F  F2  3  0.0000  0.0000  0.6966  1
  F  F3  3  0.0000  0.0000  0.9762  1
]