data_[Ca16Hg4P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [22.8082]
_cell_length_b [4.2938]
_cell_length_c [7.8896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Hg2P]
_chemical_formula_sum '[Ca16 Hg4 P2]'
_cell_volume [772.6058]
_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  4  0.0101  0.0000  0.7658  1
  Ca  Ca1  4  0.1061  0.5000  0.4729  1
  Ca  Ca2  4  0.1250  0.5000  0.9861  1
  Ca  Ca3  4  0.2332  0.0000  0.2967  1
  Hg  Hg4  4  0.1627  0.0000  0.7037  1
  P  P5  2  0.0000  0.5000  0.0000  1
]