data_[La16Ni8Br14]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [29.6645]
_cell_length_b [4.0325]
_cell_length_c [8.7918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La8Ni4Br7]
_chemical_formula_sum '[La16 Ni8 Br14]'
_cell_volume [1048.8056]
_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  0.0126  0.0000  0.8107  1.0
  La  La1  4  0.0978  0.5000  0.3501  1.0
  La  La2  4  0.1261  0.5000  0.9389  1.0
  La  La3  4  0.2101  0.0000  0.2232  1.0
  Ni  Ni4  4  0.0410  0.5000  0.0541  1.0
  Ni  Ni5  4  0.1003  0.0000  0.1347  1.0
  Br  Br6  4  0.1035  0.0000  0.6461  1.0
  Br  Br7  4  0.1982  0.5000  0.4834  1.0
  Br  Br8  4  0.2124  0.0000  0.8682  1.0
  Br  Br9  2  0.0000  0.5000  0.5000  1.0
]