data_[Cs4Hg4As4]
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 [Cm]
_cell_length_a [9.1723]
_cell_length_b [11.4819]
_cell_length_c [6.1896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.2973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsHgAs]
_chemical_formula_sum '[Cs4 Hg4 As4]'
_cell_volume [482.1577]
_cell_formula_units_Z [4]
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  4  0.4257  0.2024  0.4283  1.0
  Hg  Hg1  2  0.0895  0.5000  0.0521  1.0
  Hg  Hg2  2  0.4976  0.5000  0.2101  1.0
  As  As3  2  0.1763  0.0000  0.7579  1.0
  As  As4  2  0.3733  0.5000  0.6957  1.0
]