data_[Ca16Tl4Ni2]
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/m]
_cell_length_a [18.6383]
_cell_length_b [5.4951]
_cell_length_c [7.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Tl2Ni]
_chemical_formula_sum '[Ca16 Tl4 Ni2]'
_cell_volume [702.6453]
_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  0.0221  0.0000  0.7907  1
  Ca  Ca1  4  0.0936  0.5000  0.4210  1
  Ca  Ca2  4  0.1493  0.5000  0.9522  1
  Ca  Ca3  4  0.2063  0.0000  0.2908  1
  Tl  Tl4  4  0.1819  0.0000  0.7113  1
  Ni  Ni5  2  0.0000  0.5000  0.0000  1
]