data_[Ca2Fe8Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5275]
_cell_length_b [9.5931]
_cell_length_c [6.6926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.3156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca(Fe2Sn3)2]
_chemical_formula_sum '[Ca2 Fe8 Sn12]'
_cell_volume [437.6660]
_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  2  0.0013  0.0000  0.0045  1.0
  Fe  Fe1  4  0.0769  0.3429  0.1470  1.0
  Fe  Fe2  2  0.0773  0.5000  0.8566  1.0
  Fe  Fe3  2  0.2624  0.0000  0.8390  1.0
  Sn  Sn4  4  0.2534  0.2467  0.0037  1.0
  Sn  Sn5  4  0.2868  0.1857  0.5751  1.0
  Sn  Sn6  2  0.0303  0.5000  0.4238  1.0
  Sn  Sn7  2  0.3946  0.5000  0.4244  1.0
]