data_KHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHg2As
_chemical_formula_sum   'K1 Hg2 As1'
_cell_volume   124.79
_cell_formula_units_Z   1
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  K3  1  0.0  0.0  0.99  1.0
  Hg  Hg1  1  0.0  0.0  0.69  1.0
  Hg  Hg2  1  0.74  0.0  0.35  1.0
  As  As0  1  0.74  0.0  0.21  1.0

data_KHg2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KHg2As
_chemical_formula_sum   'K1 Hg2 As1'
_cell_volume   124.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  1  0.0  0.0  0.99  1.0
  Hg  Hg1  1  0.0  0.0  0.69  1.0
  Hg  Hg2  1  0.74  0.0  0.35  1.0
  As  As3  1  0.74  0.0  0.21  1.0

K Hg Hg As