data_[Ca6Ce4Hf2Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6626]
_cell_length_b [13.2905]
_cell_length_c [7.7366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Ce2HfSb6]
_chemical_formula_sum '[Ca6 Ce4 Hf2 Sb12]'
_cell_volume [743.0471]
_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
[
  Ca  Ca0  4  0.0000  0.1727  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Ce  Ce2  4  0.0000  0.3346  0.0000  1
  Hf  Hf3  2  0.0000  0.0000  0.0000  1
  Sb  Sb4  8  0.2361  0.1595  0.2316  1
  Sb  Sb5  4  0.2384  0.0000  0.7644  1
]