data_ScRe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   4.49
_cell_angle_alpha   106.22
_cell_angle_beta   106.22
_cell_angle_gamma   30.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Ni
_chemical_formula_sum   'Sc1 Re2 Ni1'
_cell_volume   61.66
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.65  0.0  0.19  1.0
  Re  Re2  1  0.32  0.0  0.11  1.0
  Ni  Ni0  1  0.49  0.0  0.15  1.0

data_ScRe2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.49
_cell_length_c   5.32
_cell_angle_alpha   106.22
_cell_angle_beta   105.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Ni
_chemical_formula_sum   'Sc1 Re2 Ni1'
_cell_volume   61.66
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.0  0.11  0.32  1.0
  Re  Re2  1  0.0  0.19  0.65  1.0
  Ni  Ni3  1  0.0  0.15  0.49  1.0

Sc Re Re Ni
Sc Re Re Ni 0 2 o o o 1 3 o o o 2 3 o o o 