data_Hg3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   150.32
_cell_angle_beta   83.06
_cell_angle_gamma   104.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3As
_chemical_formula_sum   'Hg3 As1'
_cell_volume   98.0
_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  0.52  0.0  0.56  1.0
  Hg  Hg2  1  0.52  0.95  0.57  1.0
  Hg  Hg3  1  0.0  0.49  0.2  1.0
  As  As0  1  0.0  0.0  0.5  1.0

data_Hg3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   75.41
_cell_angle_beta   75.16
_cell_angle_gamma   75.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3As
_chemical_formula_sum   'Hg3 As1'
_cell_volume   98.0
_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  0.43  0.52  0.62  1.0
  Hg  Hg1  1  0.44  0.52  0.56  1.0
  Hg  Hg2  1  0.8  0.0  0.71  1.0
  As  As3  1  0.5  0.0  0.5  1.0

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