data_[Ca2In14Sn8]
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 [12.8205]
_cell_length_b [6.2207]
_cell_length_c [9.8910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaIn7Sn4]
_chemical_formula_sum '[Ca2 In14 Sn8]'
_cell_volume [684.4595]
_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  0.0000  0.0000  0.0000  1
  In  In1  4  0.0039  0.0000  0.3433  1
  In  In2  4  0.2412  0.5000  0.0000  1
  In  In3  4  0.2427  0.5000  0.6519  1
  In  In4  2  0.0000  0.5000  0.0000  1
  Sn  Sn5  4  0.0000  0.5000  0.3285  1
  Sn  Sn6  4  0.2436  0.5000  0.3233  1
]