data_[Ba12Tl2P4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.1243]
_cell_length_b [4.5764]
_cell_length_c [9.5804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TlP2Cl3]
_chemical_formula_sum '[Ba12 Tl2 P4 Cl6]'
_cell_volume [949.5799]
_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
[
  Ba  Ba0  4  0.0254  0.0000  0.2758  1.0
  Ba  Ba1  4  0.1660  0.5000  0.1045  1.0
  Ba  Ba2  4  0.1819  0.5000  0.5811  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1706  0.0000  0.3437  1.0
  Cl  Cl5  4  0.1837  0.0000  0.8444  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]