data_[Ba12Sn2P4Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  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 [21.9411]
_cell_length_b [4.6083]
_cell_length_c [9.5675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6SnP2Cl3]
_chemical_formula_sum '[Ba12 Sn2 P4 Cl6]'
_cell_volume [946.3669]
_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  0.0233  0.0000  0.2738  1.0
  Ba  Ba1  4  0.1651  0.5000  0.1053  1.0
  Ba  Ba2  4  0.1814  0.5000  0.5811  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1702  0.0000  0.3446  1.0
  Cl  Cl5  4  0.1818  0.0000  0.8437  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]