data_TaHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   148.02
_cell_angle_beta   131.73
_cell_angle_gamma   59.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2As
_chemical_formula_sum   'Ta1 Hg2 As1'
_cell_volume   87.51
_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  0.48  0.22  1.0
  Hg  Hg1  1  0.0  0.48  0.26  1.0
  Hg  Hg2  1  0.0  0.0  0.97  1.0
  As  As0  1  0.0  0.0  0.38  1.0

data_TaHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.96
_cell_length_c   6.07
_cell_angle_alpha   114.14
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaHg2As
_chemical_formula_sum   'Ta1 Hg2 As1'
_cell_volume   87.51
_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  0.52  0.74  0.74  1.0
  Hg  Hg1  1  0.0  0.97  0.97  1.0
  Hg  Hg2  1  0.52  0.78  0.78  1.0
  As  As3  1  0.0  0.38  0.38  1.0

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