data_[La4Br4F4]
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 [P2_1/c]
_cell_length_a [6.0969]
_cell_length_b [7.9332]
_cell_length_c [7.1184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaBrF]
_chemical_formula_sum '[La4 Br4 F4]'
_cell_volume [309.1049]
_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  0.4504  0.6240  0.7163  1
  Br  Br1  4  0.1346  0.1751  0.9286  1
  F  F2  4  0.3695  0.6109  0.0338  1
]