data_[Ca16In2Sn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7530]
_cell_length_b [5.4344]
_cell_length_c [7.7005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8InSn2]
_chemical_formula_sum '[Ca16 In2 Sn4]'
_cell_volume [732.7612]
_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  0.0242  0.0000  0.7790  1.0
  Ca  Ca1  4  0.0994  0.5000  0.4465  1.0
  Ca  Ca2  4  0.1634  0.5000  0.9417  1.0
  Ca  Ca3  4  0.1937  0.0000  0.2795  1.0
  In  In4  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn5  4  0.1843  0.0000  0.6907  1.0
]