data_TaCo6Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo6Hg
_chemical_formula_sum   'Ta4 Co24 Hg4'
_cell_volume   408.14
_cell_formula_units_Z   4
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  Ta28  1  0.7  0.34  0.0  1.0
  Ta  Ta29  1  0.7  0.66  0.0  1.0
  Ta  Ta30  1  0.0  0.0  0.96  1.0
  Ta  Ta31  1  0.0  0.0  0.55  1.0
  Co  Co0  1  0.7  0.33  0.94  1.0
  Co  Co1  1  0.83  0.67  0.24  1.0
  Co  Co2  1  0.57  0.33  0.24  1.0
  Co  Co3  1  0.7  0.67  0.94  1.0
  Co  Co4  1  0.57  0.67  0.24  1.0
  Co  Co5  1  0.83  0.33  0.24  1.0
  Co  Co6  1  0.0  0.0  0.26  1.0
  Co  Co7  1  0.6  0.29  0.62  1.0
  Co  Co8  1  0.6  0.71  0.62  1.0
  Co  Co9  1  0.7  0.33  0.58  1.0
  Co  Co10  1  0.8  0.71  0.9  1.0
  Co  Co11  1  0.6  0.29  0.9  1.0
  Co  Co12  1  0.7  0.67  0.58  1.0
  Co  Co13  1  0.6  0.71  0.9  1.0
  Co  Co14  1  0.8  0.29  0.9  1.0
  Co  Co15  1  0.0  0.0  0.0  1.0
  Co  Co16  1  0.57  0.33  0.28  1.0
  Co  Co17  1  0.57  0.67  0.28  1.0
  Co  Co18  1  0.7  0.0  0.26  1.0
  Co  Co19  1  0.8  0.29  0.62  1.0
  Co  Co20  1  0.8  0.71  0.62  1.0
  Co  Co21  1  0.7  0.0  0.0  1.0
  Co  Co22  1  0.83  0.33  0.28  1.0
  Co  Co23  1  0.83  0.67  0.28  1.0
  Hg  Hg24  1  0.7  0.4  0.26  1.0
  Hg  Hg25  1  0.7  0.6  0.26  1.0
  Hg  Hg26  1  0.7  0.0  0.91  1.0
  Hg  Hg27  1  0.7  0.0  0.61  1.0

data_TaCo6Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   10.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo6Hg
_chemical_formula_sum   'Ta4 Co24 Hg4'
_cell_volume   408.14
_cell_formula_units_Z   4
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  0.0  0.0  0.55  1.0
  Ta  Ta1  1  0.0  0.0  0.96  1.0
  Ta  Ta2  1  0.7  0.34  -0.0  1.0
  Ta  Ta3  1  0.7  0.66  0.0  1.0
  Co  Co4  1  0.0  0.0  0.0  1.0
  Co  Co5  1  0.0  0.0  0.26  1.0
  Co  Co6  1  0.57  0.33  0.24  1.0
  Co  Co7  1  0.57  0.33  0.28  1.0
  Co  Co8  1  0.57  0.67  0.24  1.0
  Co  Co9  1  0.57  0.67  0.28  1.0
  Co  Co10  1  0.6  0.29  0.62  1.0
  Co  Co11  1  0.6  0.29  0.9  1.0
  Co  Co12  1  0.6  0.71  0.62  1.0
  Co  Co13  1  0.6  0.71  0.9  1.0
  Co  Co14  1  0.7  0.0  0.0  1.0
  Co  Co15  1  0.7  0.0  0.26  1.0
  Co  Co16  1  0.7  0.33  0.58  1.0
  Co  Co17  1  0.7  0.33  0.94  1.0
  Co  Co18  1  0.7  0.67  0.58  1.0
  Co  Co19  1  0.7  0.67  0.94  1.0
  Co  Co20  1  0.8  0.29  0.62  1.0
  Co  Co21  1  0.8  0.29  0.9  1.0
  Co  Co22  1  0.8  0.71  0.62  1.0
  Co  Co23  1  0.8  0.71  0.9  1.0
  Co  Co24  1  0.83  0.33  0.24  1.0
  Co  Co25  1  0.83  0.33  0.28  1.0
  Co  Co26  1  0.83  0.67  0.24  1.0
  Co  Co27  1  0.83  0.67  0.28  1.0
  Hg  Hg28  1  0.7  0.0  0.61  1.0
  Hg  Hg29  1  0.7  0.0  0.91  1.0
  Hg  Hg30  1  0.7  0.4  0.26  1.0
  Hg  Hg31  1  0.7  0.6  0.26  1.0

Ta Ta Ta Ta Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Hg Hg Hg Hg
Ta Ta Ta Ta Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Co Hg Hg Hg Hg 0 4 o o - 1 7 o o - 2 19 o o + 3 24 - - o 3 16 - - o 3 31 - o o 4 15 o o o 4 18 o o o 5 27 o o o 5 10 + + o 5 29 o o o 6 20 o o o 6 28 o o o 7 14 o o o 7 17 o o o 8 21 o o o 8 22 o + o 9 26 o o o 9 22 o o o 10 27 - - o 10 22 - o o 11 13 o o o 11 31 o o o 12 16 o o o 12 31 o + o 13 23 o o o 13 31 o o o 16 24 o o o 16 31 o + o 20 28 o o o 21 22 o + o 22 26 o o o 23 31 o o o 24 31 o + o 25 30 o o - 27 29 o o o 