data_TaTlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   150.32
_cell_angle_beta   139.41
_cell_angle_gamma   51.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlHg
_chemical_formula_sum   'Ta1 Tl1 Hg1'
_cell_volume   65.69
_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  Ta1  1  0.0  0.0  0.99  1.0
  Tl  Tl2  1  0.0  0.0  0.5  1.0
  Hg  Hg0  1  0.0  0.0  0.15  1.0

data_TaTlHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.09
_cell_length_c   5.9
_cell_angle_alpha   110.29
_cell_angle_beta   104.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTlHg
_chemical_formula_sum   'Ta1 Tl1 Hg1'
_cell_volume   65.69
_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  0.01  0.01  0.01  1.0
  Tl  Tl1  1  0.5  0.5  0.5  1.0
  Hg  Hg2  1  0.85  0.85  0.85  1.0

Ta Tl Hg