data_CuTcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.3
_cell_length_b   9.3
_cell_length_c   9.3
_cell_angle_alpha   18.32
_cell_angle_beta   18.32
_cell_angle_gamma   18.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTcHg2
_chemical_formula_sum   'Cu1 Tc1 Hg2'
_cell_volume   69.47
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.0  0.72  1.0
  Hg  Hg1  1  0.0  0.0  0.5  1.0
  Hg  Hg2  1  0.0  0.0  0.94  1.0

data_CuTcHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   9.3
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuTcHg2
_chemical_formula_sum   'Cu2 Tc2 Hg4'
_cell_volume   138.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Tc  Tc1  2  0.0  0.0  0.28  1.0
  Hg  Hg2  2  0.0  0.0  0.06  1.0
  Hg  Hg3  2  0.0  0.0  0.5  1.0

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