data_[Cs1La1B6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  La  1.1000  1.9500  1.1720
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [4.9907]
_cell_length_b [4.9907]
_cell_length_c [4.9907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [CsLa(BC)6]
_chemical_formula_sum '[Cs1 La1 B6 C6]'
_cell_volume [124.3012]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.0000  1
  La  La1  1  0.5000  0.5000  0.5000  1
  B  B2  6  0.0000  0.2504  0.5000  1
  C  C3  6  0.0000  0.5000  0.2607  1
]