data_[La12C2Br6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6320]
_cell_length_b [11.4860]
_cell_length_c [7.8949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6CBr3N2]
_chemical_formula_sum '[La12 C2 Br6 N4]'
_cell_volume [577.3058]
_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  0.2285  0.1681  0.1810  1.0
  La  La1  4  0.2240  0.5000  0.1806  1.0
  C  C2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.0000  0.1648  0.5000  1.0
  Br  Br4  2  0.0000  0.5000  0.5000  1.0
  N  N5  4  0.0000  0.3330  0.0000  1.0
]