data_Nb2CoRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   135.21
_cell_angle_beta   135.21
_cell_angle_gamma   65.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoRe
_chemical_formula_sum   'Nb2 Co1 Re1'
_cell_volume   61.73
_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  0.91  0.0  0.11  1.0
  Nb  Nb2  1  0.0  0.0  0.23  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.91  0.11  1.0

data_Nb2CoRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   5.02
_cell_angle_alpha   112.4
_cell_angle_beta   112.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CoRe
_chemical_formula_sum   'Nb2 Co1 Re1'
_cell_volume   61.73
_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  0.11  0.2  0.2  1.0
  Nb  Nb1  1  0.23  0.23  0.23  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.2  0.11  0.2  1.0

Nb Nb Co Re
Nb Nb Co Re 0 3 + - o 0 1 + o o 0 2 + o o 1 3 o - o 2 3 o - o 