data_[La4Br4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1493]
_cell_length_b [4.1303]
_cell_length_c [10.8631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaBr]
_chemical_formula_sum '[La4 Br4]'
_cell_volume [312.1422]
_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  0.2156  0.0000  0.6408  1.0
  Br  Br1  4  0.1145  0.5000  0.8242  1.0
]