data_[Al3Sn12Sb15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4373]
_cell_length_b [4.4373]
_cell_length_c [69.4265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlSn4Sb5]
_chemical_formula_sum '[Al3 Sn12 Sb15]'
_cell_volume [1183.8567]
_cell_formula_units_Z [3]
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
[
  Al  Al0  3  0.0000  0.0000  0.0508  1
  Sn  Sn1  3  0.0000  0.0000  0.2465  1
  Sn  Sn2  3  0.0000  0.0000  0.4381  1
  Sn  Sn3  3  0.0000  0.0000  0.6587  1
  Sn  Sn4  3  0.0000  0.0000  0.8517  1
  Sb  Sb5  3  0.0000  0.0000  0.0125  1
  Sb  Sb6  3  0.0000  0.0000  0.2053  1
  Sb  Sb7  3  0.0000  0.0000  0.3968  1
  Sb  Sb8  3  0.0000  0.0000  0.5990  1
  Sb  Sb9  3  0.0000  0.0000  0.7905  1
]