data_[Ca8Tl4Ni8]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8313]
_cell_length_b [5.6632]
_cell_length_c [7.9756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2TlNi2]
_chemical_formula_sum '[Ca8 Tl4 Ni8]'
_cell_volume [430.4411]
_cell_formula_units_Z [4]
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  0.1478  0.3573  0.1473  1.0
  Tl  Tl1  4  0.0000  0.1419  0.7500  1.0
  Ni  Ni2  8  0.1459  0.1495  0.5048  1.0
]