data_[Ca2Hg4As2O8]
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
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.9813]
_cell_length_b [5.9813]
_cell_length_c [8.7094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [CaHg2AsO4]
_chemical_formula_sum '[Ca2 Hg4 As2 O8]'
_cell_volume [311.5860]
_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  2  0.0000  0.5000  0.2500  1
  Hg  Hg1  2  0.0000  0.0000  0.0000  1
  Hg  Hg2  2  0.0000  0.5000  0.7500  1
  As  As3  2  0.0000  0.0000  0.5000  1
  O  O4  8  0.1202  0.2019  0.3852  1
]