data_TaRe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   144.23
_cell_angle_beta   131.45
_cell_angle_gamma   61.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRe2Sb
_chemical_formula_sum   'Ta1 Re2 Sb1'
_cell_volume   67.63
_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  0.21  0.32  1.0
  Re  Re0  1  0.0  0.0  0.01  1.0
  Re  Re1  1  0.65  0.0  0.33  1.0
  Sb  Sb2  1  0.0  0.0  0.58  1.0

data_TaRe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.43
_cell_length_c   5.38
_cell_angle_alpha   114.28
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRe2Sb
_chemical_formula_sum   'Ta1 Re2 Sb1'
_cell_volume   67.63
_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  0.79  0.11  0.11  1.0
  Re  Re1  1  0.0  0.01  0.01  1.0
  Re  Re2  1  0.0  0.33  0.68  1.0
  Sb  Sb3  1  0.0  0.58  0.58  1.0

Ta Re Re Sb
Ta Re Re Sb 0 1 o o o 2 3 + o o 