data_[Ca10Al2Sn8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6424]
_cell_length_b [4.2908]
_cell_length_c [8.3936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5AlSn4]
_chemical_formula_sum '[Ca10 Al2 Sn8]'
_cell_volume [624.7920]
_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  0.1255  0.0000  0.1892  1
  Ca  Ca1  4  0.2053  0.0000  0.6576  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Al  Al3  2  0.0000  0.5000  0.0000  1
  Sn  Sn4  4  0.0518  0.0000  0.7957  1
  Sn  Sn5  4  0.1787  0.5000  0.9380  1
]