data_[Cs2Hg2As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2052]
_cell_length_b [6.5412]
_cell_length_c [6.6895]
_cell_angle_alpha [72.9230]
_cell_angle_beta [72.7509]
_cell_angle_gamma [87.9145]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsHgAs]
_chemical_formula_sum '[Cs2 Hg2 As2]'
_cell_volume [247.4940]
_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
[
  Cs  Cs0  1  0.4549  0.7669  0.7678  1.0
  Cs  Cs1  1  0.8738  0.2395  0.9733  1.0
  Hg  Hg2  1  0.0375  0.9887  0.4793  1.0
  Hg  Hg3  1  0.2715  0.4409  0.3839  1.0
  As  As4  1  0.6281  0.3335  0.5096  1.0
  As  As5  1  0.9203  0.6321  0.2939  1.0
]