data_GaCu2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Hg
_chemical_formula_sum   'Ga1 Cu2 Hg1'
_cell_volume   62.71
_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  Ga2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.45  0.16  0.47  1.0
  Cu  Cu1  1  0.45  0.84  0.47  1.0
  Hg  Hg3  1  0.9  0.0  0.0  1.0

data_GaCu2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   103.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Hg
_chemical_formula_sum   'Ga1 Cu2 Hg1'
_cell_volume   62.71
_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
  Cu  Cu1  1  0.47  0.45  0.16  1.0
  Cu  Cu2  1  0.47  0.45  0.84  1.0
  Hg  Hg3  1  -0.0  0.9  0.0  1.0

Ga Cu Cu Hg
Ga Cu Cu Hg 0 3 - o o 1 2 o - o 