data_ScNb2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   145.81
_cell_angle_beta   129.13
_cell_angle_gamma   62.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Re
_chemical_formula_sum   'Sc1 Nb2 Re1'
_cell_volume   71.56
_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  0.23  1.0
  Nb  Nb0  1  0.0  0.36  0.07  1.0
  Nb  Nb1  1  0.0  0.0  0.19  1.0
  Re  Re2  1  0.0  0.36  0.6  1.0

data_ScNb2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.72
_cell_length_c   5.5
_cell_angle_alpha   115.43
_cell_angle_beta   107.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Re
_chemical_formula_sum   'Sc1 Nb2 Re1'
_cell_volume   71.56
_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  0.77  0.77  0.77  1.0
  Nb  Nb1  1  0.81  0.81  0.81  1.0
  Nb  Nb2  1  0.93  0.29  0.29  1.0
  Re  Re3  1  0.4  0.76  0.76  1.0

Sc Nb Nb Re