data_ScRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   126.38
_cell_angle_beta   126.38
_cell_angle_gamma   79.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Se
_chemical_formula_sum   'Sc1 Re2 Se1'
_cell_volume   66.19
_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  Sc2  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.0  0.0  0.64  1.0
  Re  Re1  1  0.0  0.13  0.82  1.0
  Se  Se3  1  0.13  0.0  0.82  1.0

data_ScRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   4.73
_cell_angle_alpha   116.81
_cell_angle_beta   116.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Se
_chemical_formula_sum   'Sc1 Re2 Se1'
_cell_volume   66.19
_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  0.31  0.13  0.31  1.0
  Re  Re2  1  0.36  0.0  0.36  1.0
  Se  Se3  1  0.18  0.0  0.31  1.0

Sc Re Re Se