data_[La4Br12]
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 [7.8050]
_cell_length_b [13.4999]
_cell_length_c [7.3667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaBr3]
_chemical_formula_sum '[La4 Br12]'
_cell_volume [724.3691]
_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  0.0000  0.1662  0.0000  1.0
  Br  Br1  8  0.2347  0.1851  0.7623  1.0
  Br  Br2  4  0.2055  0.0000  0.2450  1.0
]