data_[Ca12In8Sn12]
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 [Cmcm]
_cell_length_a [4.8259]
_cell_length_b [12.0774]
_cell_length_c [16.0278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3In2Sn3]
_chemical_formula_sum '[Ca12 In8 Sn12]'
_cell_volume [934.1743]
_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  0.0000  0.0597  0.6139  1.0
  Ca  Ca1  4  0.0000  0.3293  0.7500  1.0
  In  In2  8  0.0000  0.2400  0.1049  1.0
  Sn  Sn3  8  0.0000  0.3857  0.5468  1.0
  Sn  Sn4  4  0.0000  0.3951  0.2500  1.0
]