data_NbFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.15
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2As
_chemical_formula_sum   'Nb1 Fe2 As1'
_cell_volume   56.15
_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  0.51  0.57  0.88  1.0
  Fe  Fe1  1  0.51  0.57  0.02  1.0
  Fe  Fe2  1  0.0  0.0  0.31  1.0
  As  As0  1  0.0  0.0  0.62  1.0

data_NbFe2As
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   3.03
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbFe2As
_chemical_formula_sum   'Nb1 Fe2 As1'
_cell_volume   56.15
_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
  Nb  Nb0  1  0.57  0.0  0.88  1.0
  Fe  Fe1  1  0.0  0.5  0.31  1.0
  Fe  Fe2  1  0.57  0.0  0.02  1.0
  As  As3  1  0.0  0.5  0.62  1.0

Nb Fe Fe As