data_TaCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.38
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuHg2
_chemical_formula_sum   'Ta1 Cu1 Hg2'
_cell_volume   73.58
_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  0.75  0.0  0.9  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.11  0.19  0.4  1.0
  Hg  Hg2  1  0.39  0.19  0.39  1.0

data_TaCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.38
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   103.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuHg2
_chemical_formula_sum   'Ta1 Cu1 Hg2'
_cell_volume   73.58
_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  Ta0  1  0.75  0.0  0.9  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.11  0.19  0.4  1.0
  Hg  Hg3  1  0.39  0.19  0.39  1.0

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