data_[K3Hg3As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.3232]
_cell_length_b [20.7216]
_cell_length_c [7.0214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KHgAs]
_chemical_formula_sum '[K3 Hg3 As3]'
_cell_volume [774.4911]
_cell_formula_units_Z [3]
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
[
  K  K0  2  0.0000  0.3749  0.8038  1
  K  K1  1  0.5000  0.5000  0.1509  1
  Hg  Hg2  2  0.5000  0.3619  0.4998  1
  Hg  Hg3  1  0.5000  0.5000  0.6769  1
  As  As4  2  0.0000  0.3991  0.2924  1
  As  As5  1  0.0000  0.5000  0.4601  1
]