data_[Ba16Hg4P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5894]
_cell_length_b [10.5088]
_cell_length_c [8.0875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2529]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8Hg2P]
_chemical_formula_sum '[Ba16 Hg4 P2]'
_cell_volume [1170.5935]
_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  8  0.1463  0.2050  0.2350  1
  Ba  Ba1  4  0.0740  0.5000  0.7702  1
  Ba  Ba2  4  0.1295  0.0000  0.7560  1
  Hg  Hg3  4  0.1850  0.5000  0.4536  1
  P  P4  2  0.0000  0.0000  0.0000  1
]