data_MgTc2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.22
_cell_angle_alpha   96.8
_cell_angle_beta   96.8
_cell_angle_gamma   35.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc2Hg
_chemical_formula_sum   'Mg1 Tc2 Hg1'
_cell_volume   67.34
_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  0.76  0.0  0.84  1.0
  Tc  Tc2  1  0.0  0.0  0.17  1.0
  Tc  Tc3  1  0.61  0.0  0.08  1.0
  Hg  Hg0  1  0.13  0.0  0.68  1.0

data_MgTc2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.72
_cell_length_c   5.22
_cell_angle_alpha   96.8
_cell_angle_beta   90.0
_cell_angle_gamma   107.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTc2Hg
_chemical_formula_sum   'Mg1 Tc2 Hg1'
_cell_volume   67.34
_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  0.16  1.0
  Tc  Tc1  1  0.0  0.39  0.92  1.0
  Tc  Tc2  1  0.0  1.0  0.83  1.0
  Hg  Hg3  1  0.0  0.87  0.32  1.0

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