data_[Ba16Sn4P2]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.4615]
_cell_length_b [5.7162]
_cell_length_c [7.8424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Sn2P]
_chemical_formula_sum '[Ba16 Sn4 P2]'
_cell_volume [975.0364]
_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  0.0291  0.0000  0.8034  1.0
  Ba  Ba1  4  0.0905  0.5000  0.4111  1.0
  Ba  Ba2  4  0.1511  0.5000  0.9646  1.0
  Ba  Ba3  4  0.2211  0.0000  0.3018  1.0
  Sn  Sn4  4  0.1827  0.0000  0.7255  1.0
  P  P5  2  0.0000  0.5000  0.0000  1.0
]