data_NbFe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   20.43
_cell_angle_beta   20.43
_cell_angle_gamma   20.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2As
_chemical_formula_sum   'Nb1 Fe2 As1'
_cell_volume   58.76
_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  0.0  0.0  0.09  1.0
  Fe  Fe1  1  0.0  0.0  0.03  1.0
  Fe  Fe2  1  0.0  0.0  0.21  1.0
  As  As0  1  0.0  0.0  0.86  1.0

data_NbFe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   2.91
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbFe2As
_chemical_formula_sum   'Nb2 Fe4 As2'
_cell_volume   117.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.91  1.0
  Fe  Fe1  2  0.0  0.0  0.79  1.0
  Fe  Fe2  2  0.0  0.0  0.97  1.0
  As  As3  2  0.0  0.0  0.14  1.0

Nb Fe Fe As
Nb Fe Fe As 0 1 o o o 0 2 o o o 1 3 o o - 