data_Tc4Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   99.9
_cell_angle_beta   99.9
_cell_angle_gamma   131.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc4Hg
_chemical_formula_sum   'Tc4 Hg1'
_cell_volume   77.7
_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
  Tc  Tc1  1  0.9  0.49  0.01  1.0
  Tc  Tc2  1  0.21  0.62  0.0  1.0
  Tc  Tc3  1  0.51  0.9  0.01  1.0
  Tc  Tc4  1  0.61  0.21  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_Tc4Hg
_symmetry_space_group_name_H-M   Fmm2
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   42
_chemical_formula_structural   Tc4Hg
_chemical_formula_sum   'Tc16 Hg4'
_cell_volume   310.81
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
  9  'x+1/2, y, z+1/2'
  10  '-x+1/2, -y, z+1/2'
  11  '-x+1/2, y, z+1/2'
  12  'x+1/2, -y, z+1/2'
  13  'x+1/2, y+1/2, z'
  14  '-x+1/2, -y+1/2, z'
  15  '-x+1/2, y+1/2, z'
  16  '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
  Tc  Tc0  8  0.2  0.0  0.59  1.0
  Tc  Tc1  8  0.2  0.0  0.3  1.0
  Hg  Hg2  4  0.0  0.0  0.0  1.0

Tc Tc Tc Tc Hg
Tc Tc Tc Tc Hg 0 3 o o o 0 1 + o o 0 4 + o o 0 4 + + o 1 2 o o o 1 4 o o o 1 4 o + o 2 3 o + o 2 4 + + o 3 4 + o o 3 4 o o o 