data_Sc2GaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   3.42
_cell_angle_alpha   90.73
_cell_angle_beta   90.73
_cell_angle_gamma   90.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaRe
_chemical_formula_sum   'Sc2 Ga1 Re1'
_cell_volume   71.13
_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  0.57  0.63  0.71  1.0
  Sc  Sc3  1  0.57  0.37  0.71  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.2  0.0  0.0  1.0

data_Sc2GaRe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.42
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2GaRe
_chemical_formula_sum   'Sc2 Ga1 Re1'
_cell_volume   71.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.71  0.37  0.57  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  -0.0  0.0  0.2  1.0

Sc Sc Ga Re