data_ZrScRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   144.72
_cell_angle_beta   127.4
_cell_angle_gamma   64.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScRe2
_chemical_formula_sum   'Zr1 Sc1 Re2'
_cell_volume   69.75
_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  0.0  0.0  0.52  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.37  0.24  1.0
  Re  Re1  1  0.62  0.0  0.28  1.0

data_ZrScRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   4.75
_cell_length_c   5.36
_cell_angle_alpha   116.3
_cell_angle_beta   107.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScRe2
_chemical_formula_sum   'Zr1 Sc1 Re2'
_cell_volume   69.75
_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  0.0  0.52  0.52  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.28  0.66  1.0
  Re  Re3  1  0.63  0.86  0.86  1.0

Zr Sc Re Re