data_HgBiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.52
_cell_length_c   3.49
_cell_angle_alpha   80.99
_cell_angle_beta   72.74
_cell_angle_gamma   26.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBiAs
_chemical_formula_sum   'Hg1 Bi1 As1'
_cell_volume   83.26
_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  Hg2  1  0.03  0.84  0.99  1.0
  Bi  Bi1  1  0.03  0.84  0.36  1.0
  As  As0  1  0.03  0.84  0.14  1.0

data_HgBiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.05
_cell_length_b   14.49
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   125.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgBiAs
_chemical_formula_sum   'Hg2 Bi2 As2'
_cell_volume   166.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.15  0.0  0.99  1.0
  Bi  Bi1  2  0.27  0.5  0.61  1.0
  As  As2  2  0.0  0.0  0.84  1.0

Hg Bi As
Hg Bi As 0 2 o o + 1 2 o o o 