data_Ta2HgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2HgAs
_chemical_formula_sum   'Ta2 Hg1 As1'
_cell_volume   82.86
_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
  Ta  Ta2  1  0.0  0.0  0.18  1.0
  Ta  Ta3  1  0.45  0.45  0.46  1.0
  Hg  Hg1  1  0.45  0.45  0.81  1.0
  As  As0  1  0.0  0.0  0.43  1.0

data_Ta2HgAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2HgAs
_chemical_formula_sum   'Ta4 Hg2 As2'
_cell_volume   165.72
_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
  Ta  Ta0  2  0.0  0.0  0.18  1.0
  Ta  Ta1  2  0.45  0.0  0.46  1.0
  Hg  Hg2  2  0.45  0.0  0.81  1.0
  As  As3  2  0.0  0.0  0.43  1.0

Ta Ta Hg As
Ta Ta Hg As 0 0 + o o 0 0 o + o 0 3 o o o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 2 2 + o o 2 2 o + o 