data_ZrSc2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74
_cell_length_b   9.74
_cell_length_c   9.74
_cell_angle_alpha   18.67
_cell_angle_beta   18.67
_cell_angle_gamma   18.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Re
_chemical_formula_sum   'Zr1 Sc2 Re1'
_cell_volume   82.86
_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  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.91  1.0
  Sc  Sc2  1  0.0  0.0  0.81  1.0
  Re  Re0  1  0.0  0.0  0.36  1.0

data_ZrSc2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   3.16
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   100.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSc2Re
_chemical_formula_sum   'Zr2 Sc4 Re2'
_cell_volume   165.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.09  1.0
  Sc  Sc2  2  0.0  0.0  0.19  1.0
  Re  Re3  2  0.0  0.0  0.64  1.0

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