data_TaCo2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   136.22
_cell_angle_beta   136.22
_cell_angle_gamma   63.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Hg
_chemical_formula_sum   'Ta1 Co2 Hg1'
_cell_volume   58.0
_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
  Co  Co0  1  0.0  0.85  0.11  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.85  0.0  0.11  1.0

data_TaCo2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   4.97
_cell_angle_alpha   111.89
_cell_angle_beta   111.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Hg
_chemical_formula_sum   'Ta1 Co2 Hg1'
_cell_volume   58.0
_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  0.22  0.22  0.22  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.26  0.11  0.26  1.0
  Hg  Hg3  1  0.11  0.26  0.26  1.0

Ta Co Co Hg