data_[Ca4Tl12Sn2]
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 [15.7529]
_cell_length_b [3.6422]
_cell_length_c [11.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl6Sn]
_chemical_formula_sum '[Ca4 Tl12 Sn2]'
_cell_volume [552.7204]
_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  4  0.1581  0.5000  0.2846  1.0
  Tl  Tl1  4  0.0461  0.0000  0.7424  1.0
  Tl  Tl2  4  0.1179  0.5000  0.5455  1.0
  Tl  Tl3  4  0.2378  0.0000  0.1060  1.0
  Sn  Sn4  2  0.0000  0.0000  0.0000  1.0
]