data_GaHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   6.24
_cell_angle_alpha   148.68
_cell_angle_beta   127.15
_cell_angle_gamma   62.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaHg2Sb
_chemical_formula_sum   'Ga1 Hg2 Sb1'
_cell_volume   99.56
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.78  0.83  1.0
  Hg  Hg2  1  0.68  0.0  0.5  1.0
  Sb  Sb3  1  0.0  0.0  0.33  1.0

data_GaHg2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.55
_cell_length_c   6.24
_cell_angle_alpha   116.42
_cell_angle_beta   105.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaHg2Sb
_chemical_formula_sum   'Ga1 Hg2 Sb1'
_cell_volume   99.56
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.17  0.95  0.95  1.0
  Hg  Hg2  1  0.19  0.5  0.19  1.0
  Sb  Sb3  1  0.67  0.67  0.67  1.0

Ga Hg Hg Sb
Ga Hg Hg Sb 0 1 o - - 0 2 - o - 0 3 o o o 1 2 - + o 1 3 o + + 2 3 + o o 