data_[Ca16Tl4Sn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5464]
_cell_length_b [14.6522]
_cell_length_c [5.9168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Tl2Sn]
_chemical_formula_sum '[Ca16 Tl4 Sn2]'
_cell_volume [780.3234]
_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  8  0.2003  0.1247  0.0912  1.0
  Ca  Ca1  4  0.0000  0.2251  0.5000  1.0
  Ca  Ca2  4  0.1257  0.5000  0.3085  1.0
  Tl  Tl3  4  0.0000  0.3125  0.0000  1.0
  Sn  Sn4  2  0.0000  0.0000  0.5000  1.0
]