data_[Ca13Tl2]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9095]
_cell_length_b [9.1093]
_cell_length_c [10.1185]
_cell_angle_alpha [68.4694]
_cell_angle_beta [78.9245]
_cell_angle_gamma [81.2159]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca13Tl2]
_chemical_formula_sum '[Ca13 Tl2]'
_cell_volume [579.0310]
_cell_formula_units_Z [1]
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  0.0356  0.4230  0.6999  1.0
  Ca  Ca1  2  0.2161  0.1717  0.2376  1.0
  Ca  Ca2  2  0.2579  0.5961  0.9418  1.0
  Ca  Ca3  2  0.2629  0.9980  0.6360  1.0
  Ca  Ca4  2  0.4487  0.3833  0.4086  1.0
  Ca  Ca5  2  0.4769  0.7977  0.1583  1.0
  Ca  Ca6  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl7  2  0.1461  0.7752  0.4567  1.0
]