data_[Ca16Tl4Ag2]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0080]
_cell_length_b [5.4613]
_cell_length_c [7.4877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6384]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Tl2Ag]
_chemical_formula_sum '[Ca16 Tl4 Ag2]'
_cell_volume [736.5161]
_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  0.0254  0.0000  0.7858  1.0
  Ca  Ca1  4  0.0967  0.5000  0.4443  1.0
  Ca  Ca2  4  0.1612  0.5000  0.9568  1.0
  Ca  Ca3  4  0.2027  0.0000  0.2983  1.0
  Tl  Tl4  4  0.1817  0.0000  0.7052  1.0
  Ag  Ag5  2  0.0000  0.5000  0.0000  1.0
]