data_[Ca8In4Sn8]
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 [P4/mnc]
_cell_length_a [7.7819]
_cell_length_b [7.7819]
_cell_length_c [9.6790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ca2InSn2]
_chemical_formula_sum '[Ca8 In4 Sn8]'
_cell_volume [586.1346]
_cell_formula_units_Z [4]
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  8  0.1672  0.6683  0.0000  1.0
  In  In1  4  0.0000  0.0000  0.3026  1.0
  Sn  Sn2  8  0.1340  0.3660  0.2500  1.0
]