data_ZrScRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   138.42
_cell_angle_beta   138.42
_cell_angle_gamma   60.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScRe2
_chemical_formula_sum   'Zr1 Sc1 Re2'
_cell_volume   71.74
_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
  Zr  Zr3  1  0.95  0.0  0.37  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.0  0.74  1.0
  Re  Re1  1  0.0  0.95  0.37  1.0

data_ZrScRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   5.48
_cell_angle_alpha   110.79
_cell_angle_beta   110.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScRe2
_chemical_formula_sum   'Zr1 Sc1 Re2'
_cell_volume   71.74
_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
  Zr  Zr0  1  0.63  0.0  0.58  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.26  0.0  0.26  1.0
  Re  Re3  1  0.58  0.95  0.58  1.0

Zr Sc Re Re