data_[Ca6Tl8Ag8]
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 [Immm]
_cell_length_a [4.6416]
_cell_length_b [7.8407]
_cell_length_c [15.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3(TlAg)4]
_chemical_formula_sum '[Ca6 Tl8 Ag8]'
_cell_volume [580.6573]
_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  0.0000  0.0000  0.1264  1.0
  Ca  Ca1  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.3072  0.5000  1.0
  Tl  Tl3  4  0.0000  0.5000  0.2268  1.0
  Ag  Ag4  8  0.0000  0.1861  0.3326  1.0
]