data_NbCoRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   144.01
_cell_angle_beta   129.91
_cell_angle_gamma   63.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoRe2
_chemical_formula_sum   'Nb1 Co1 Re2'
_cell_volume   59.95
_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
  Nb  Nb1  1  0.0  0.0  0.36  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.17  0.16  1.0
  Re  Re3  1  0.58  0.0  0.21  1.0

data_NbCoRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.34
_cell_length_c   5.12
_cell_angle_alpha   115.04
_cell_angle_beta   107.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoRe2
_chemical_formula_sum   'Nb1 Co1 Re2'
_cell_volume   59.95
_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
  Nb  Nb0  1  0.0  0.36  0.36  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.21  0.63  1.0
  Re  Re3  1  0.83  0.99  0.99  1.0

Nb Co Re Re