data_[Ca2Tl8Sn2]
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 [P-1]
_cell_length_a [6.7398]
_cell_length_b [6.7664]
_cell_length_c [9.2077]
_cell_angle_alpha [94.7149]
_cell_angle_beta [94.6312]
_cell_angle_gamma [119.3176]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTl4Sn]
_chemical_formula_sum '[Ca2 Tl8 Sn2]'
_cell_volume [361.3367]
_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  2  0.1185  0.3767  0.7513  1.0
  Tl  Tl1  2  0.0459  0.8208  0.8953  1.0
  Tl  Tl2  2  0.2161  0.9493  0.5678  1.0
  Tl  Tl3  2  0.3158  0.5402  0.3982  1.0
  Tl  Tl4  2  0.4434  0.7112  0.0719  1.0
  Sn  Sn5  2  0.3873  0.1183  0.2482  1.0
]