data_NbCrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   2.56
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrFe2
_chemical_formula_sum   'Nb1 Cr1 Fe2'
_cell_volume   52.23
_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  Nb3  1  0.56  0.0  0.13  1.0
  Cr  Cr0  1  0.0  0.0  0.87  1.0
  Fe  Fe1  1  0.56  0.0  0.21  1.0
  Fe  Fe2  1  0.0  0.0  0.33  1.0

data_NbCrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   2.56
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrFe2
_chemical_formula_sum   'Nb1 Cr1 Fe2'
_cell_volume   52.23
_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  0.56  0.0  0.13  1.0
  Cr  Cr1  1  0.0  0.0  0.87  1.0
  Fe  Fe2  1  0.0  0.0  0.33  1.0
  Fe  Fe3  1  0.56  0.0  0.21  1.0

Nb Cr Fe Fe
Nb Cr Fe Fe 0 2 o o o 0 1 + o - 0 1 o o - 1 1 o + o 1 1 + o o 1 2 - o + 2 3 + o o 2 3 o o o 