data_[La12Ni4H2Br6]
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
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1577]
_cell_length_b [12.1451]
_cell_length_c [8.0616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Ni2HBr3]
_chemical_formula_sum '[La12 Ni4 H2 Br6]'
_cell_volume [668.5355]
_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  8  0.2293  0.1684  0.1984  1
  La  La1  4  0.2289  0.5000  0.2050  1
  Ni  Ni2  4  0.0000  0.3364  0.0000  1
  H  H3  2  0.0000  0.0000  0.0000  1
  Br  Br4  4  0.0000  0.1699  0.5000  1
  Br  Br5  2  0.0000  0.5000  0.5000  1
]