data_[La4Ni1S2Br1]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3509]
_cell_length_b [4.1148]
_cell_length_c [7.3747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [La4NiS2Br]
_chemical_formula_sum '[La4 Ni1 S2 Br1]'
_cell_volume [210.4707]
_cell_formula_units_Z [1]
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  2  0.2272  0.5000  0.2320  1.0
  La  La1  2  0.2459  0.0000  0.7603  1.0
  Ni  Ni2  1  0.5000  0.5000  0.0000  1.0
  S  S3  1  0.0000  0.0000  0.0000  1.0
  S  S4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]