data_MgTaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   151.02
_cell_angle_beta   129.84
_cell_angle_gamma   58.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaHg2
_chemical_formula_sum   'Mg1 Ta1 Hg2'
_cell_volume   81.91
_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  Mg2  1  0.0  0.0  0.24  1.0
  Ta  Ta3  1  0.51  0.0  0.62  1.0
  Hg  Hg0  1  0.0  0.0  0.06  1.0
  Hg  Hg1  1  0.0  0.57  0.62  1.0

data_MgTaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.13
_cell_length_c   6.05
_cell_angle_alpha   115.08
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaHg2
_chemical_formula_sum   'Mg1 Ta1 Hg2'
_cell_volume   81.91
_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  0.24  0.24  1.0
  Ta  Ta1  1  0.0  0.62  0.1  1.0
  Hg  Hg2  1  0.0  0.06  0.06  1.0
  Hg  Hg3  1  0.43  0.05  0.05  1.0

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