data_ZrScRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.54
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   98.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScRe2
_chemical_formula_sum   'Zr1 Sc1 Re2'
_cell_volume   69.95
_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  0.02  0.0  0.7  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.14  0.27  0.09  1.0
  Re  Re1  1  0.9  0.27  0.3  1.0

data_ZrScRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.54
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   98.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScRe2
_chemical_formula_sum   'Zr1 Sc1 Re2'
_cell_volume   69.95
_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  0.02  0.0  0.7  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.14  0.27  0.09  1.0
  Re  Re3  1  0.9  0.27  0.3  1.0

Zr Sc Re Re
Zr Sc Re Re 0 1 o o + 1 2 o o o 2 3 - o o 