data_[Ba4Ca4La4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5929]
_cell_length_b [14.7564]
_cell_length_c [11.2777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaCaLaSe3]
_chemical_formula_sum '[Ba4 Ca4 La4 Se12]'
_cell_volume [764.3370]
_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
[
  Ba  Ba0  4  0.0000  0.2573  0.2500  1
  Ca  Ca1  4  0.0000  0.0168  0.7500  1
  La  La2  4  0.0000  0.5000  0.0000  1
  Se  Se3  8  0.0000  0.1340  0.5555  1
  Se  Se4  4  0.0000  0.4046  0.7500  1
]