data_Mg2TaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   148.62
_cell_angle_beta   130.85
_cell_angle_gamma   59.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaHg
_chemical_formula_sum   'Mg2 Ta1 Hg1'
_cell_volume   79.96
_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
  Mg  Mg1  1  0.0  0.0  0.1  1.0
  Mg  Mg2  1  0.59  0.0  0.61  1.0
  Ta  Ta3  1  0.0  0.0  0.19  1.0
  Hg  Hg0  1  0.0  0.45  0.57  1.0

data_Mg2TaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.9
_cell_length_c   5.89
_cell_angle_alpha   114.58
_cell_angle_beta   105.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TaHg
_chemical_formula_sum   'Mg2 Ta1 Hg1'
_cell_volume   79.96
_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
  Mg  Mg0  1  0.0  0.1  0.1  1.0
  Mg  Mg1  1  0.0  0.61  0.01  1.0
  Ta  Ta2  1  0.0  0.19  0.19  1.0
  Hg  Hg3  1  0.55  0.12  0.12  1.0

Mg Mg Ta Hg
Mg Mg Ta Hg 0 2 o o o 0 1 o o o 0 1 - o - 0 3 o o o 1 2 o o o 1 2 + o + 1 3 + - o 1 3 + o + 2 3 o o o 