data_TaAgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAgHg2
_chemical_formula_sum   'Ta1 Ag1 Hg2'
_cell_volume   77.56
_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  Ta3  1  0.0  0.0  0.22  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.52  0.52  0.12  1.0
  Hg  Hg2  1  0.52  0.52  0.31  1.0

data_TaAgHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaAgHg2
_chemical_formula_sum   'Ta2 Ag2 Hg4'
_cell_volume   155.12
_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  0.22  1.0
  Ag  Ag1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.02  0.5  0.12  1.0
  Hg  Hg3  2  0.02  0.5  0.31  1.0

Ta Ag Hg Hg
Ta Ag Hg Hg 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 o o o 1 2 - - o 2 3 o o o 