data_[Ca2Tl4Ag2Cl12]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9593]
_cell_length_b [7.3439]
_cell_length_c [13.3108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTl2AgCl6]
_chemical_formula_sum '[Ca2 Tl4 Ag2 Cl12]'
_cell_volume [592.0676]
_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  2  0.5000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2209  0.0732  0.2421  1.0
  Ag  Ag2  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  4  0.1312  0.2065  0.9574  1.0
  Cl  Cl4  4  0.2527  0.6783  0.9532  1.0
  Cl  Cl5  4  0.3529  0.0131  0.7705  1.0
]