data_[La4Zr4Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.7599]
_cell_length_b [6.4164]
_cell_length_c [6.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [LaZrSb3]
_chemical_formula_sum '[La4 Zr4 Sb12]'
_cell_volume [570.5633]
_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  0.3176  0.5101  0.2500  1.0
  Zr  Zr1  4  0.0878  0.2500  0.0000  1.0
  Sb  Sb2  4  0.0803  0.6247  0.2500  1.0
  Sb  Sb3  4  0.2334  0.0081  0.2500  1.0
  Sb  Sb4  4  0.4968  0.2500  0.0000  1.0
]