data_HgSb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   146.84
_cell_angle_beta   144.2
_cell_angle_gamma   49.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSb2As
_chemical_formula_sum   'Hg1 Sb2 As1'
_cell_volume   107.28
_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
  Hg  Hg1  1  0.0  0.14  0.59  1.0
  Sb  Sb2  1  0.0  0.0  0.28  1.0
  Sb  Sb3  1  0.99  0.0  0.85  1.0
  As  As0  1  0.0  0.0  0.92  1.0

data_HgSb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.28
_cell_length_c   6.96
_cell_angle_alpha   107.9
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgSb2As
_chemical_formula_sum   'Hg1 Sb2 As1'
_cell_volume   107.28
_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
  Hg  Hg0  1  0.41  0.55  0.55  1.0
  Sb  Sb1  1  0.13  0.15  0.13  1.0
  Sb  Sb2  1  0.72  0.72  0.72  1.0
  As  As3  1  0.08  0.08  0.08  1.0

Hg Sb Sb As
Hg Sb Sb As 0 1 o o o 2 3 + o o 