data_Hg2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   142.24
_cell_angle_beta   130.02
_cell_angle_gamma   64.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiAs
_chemical_formula_sum   'Hg2 Bi1 As1'
_cell_volume   100.68
_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  0.95  0.0  0.38  1.0
  Hg  Hg3  1  0.0  0.54  0.72  1.0
  Bi  Bi1  1  0.0  0.0  0.09  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Hg2BiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   5.08
_cell_length_c   6.01
_cell_angle_alpha   114.99
_cell_angle_beta   108.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiAs
_chemical_formula_sum   'Hg2 Bi1 As1'
_cell_volume   100.68
_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  0.0  0.38  0.43  1.0
  Hg  Hg1  1  0.46  0.17  0.17  1.0
  Bi  Bi2  1  0.0  0.09  0.09  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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