data_[La12Ni4Br2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6707]
_cell_length_b [4.0090]
_cell_length_c [8.9592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Ni2BrCl3]
_chemical_formula_sum '[La12 Ni4 Br2 Cl6]'
_cell_volume [661.0853]
_cell_formula_units_Z [2]
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  0.0024  0.0000  0.2745  1.0
  La  La1  4  0.1670  0.5000  0.5571  1.0
  La  La2  4  0.1709  0.5000  0.1292  1.0
  Ni  Ni3  4  0.1617  0.0000  0.3307  1.0
  Br  Br4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1661  0.0000  0.8441  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]