data_ScBeRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   4.43
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   96.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeRe2
_chemical_formula_sum   'Sc1 Be1 Re2'
_cell_volume   60.94
_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  0.23  0.0  0.33  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.31  0.22  0.1  1.0
  Re  Re2  1  0.15  0.22  0.56  1.0

data_ScBeRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.43
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   96.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBeRe2
_chemical_formula_sum   'Sc1 Be1 Re2'
_cell_volume   60.94
_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  0.23  0.0  0.33  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.15  0.22  0.56  1.0
  Re  Re3  1  0.31  0.22  0.1  1.0

Sc Be Re Re
Sc Be Re Re 0 1 o o o 0 3 o o o 0 2 o o o 1 2 o o o 