data_TaCoSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   138.17
_cell_angle_beta   138.17
_cell_angle_gamma   60.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoSb2
_chemical_formula_sum   'Ta1 Co1 Sb2'
_cell_volume   74.45
_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  0.97  0.39  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.97  0.0  0.39  1.0
  Sb  Sb2  1  0.0  0.0  0.77  1.0

data_TaCoSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.53
_cell_angle_alpha   110.91
_cell_angle_beta   110.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoSb2
_chemical_formula_sum   'Ta1 Co1 Sb2'
_cell_volume   74.45
_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  0.59  0.97  0.59  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.23  0.0  0.23  1.0
  Sb  Sb3  1  0.61  0.0  0.59  1.0

Ta Co Sb Sb
Ta Co Sb Sb 0 2 - + o 1 3 o o - 