data_[K3Ca3Sn12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4747]
_cell_length_b [4.4747]
_cell_length_c [36.2682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KCaSn4]
_chemical_formula_sum '[K3 Ca3 Sn12]'
_cell_volume [628.9022]
_cell_formula_units_Z [3]
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
[
  K  K0  3  -0.0000  -0.0000  0.5000  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Sn  Sn2  6  0.0000  0.0000  0.0948  1
  Sn  Sn3  6  0.0000  0.0000  0.3898  1
]