data_AlTcHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTcHg2
_chemical_formula_sum   'Al1 Tc1 Hg2'
_cell_volume   71.11
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.03  0.03  0.0  1.0
  Hg  Hg1  1  0.0  0.03  0.16  1.0
  Hg  Hg2  1  0.03  0.0  0.16  1.0

data_AlTcHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlTcHg2
_chemical_formula_sum   'Al2 Tc2 Hg4'
_cell_volume   142.22
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Tc  Tc1  2  0.03  0.0  -0.0  1.0
  Hg  Hg2  4  0.01  0.01  0.16  1.0

Al Tc Hg Hg
Al Tc Hg Hg 0 1 o o o 2 3 o o o 