data_NbFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   136.17
_cell_angle_beta   136.17
_cell_angle_gamma   63.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeSi2
_chemical_formula_sum   'Nb1 Fe1 Si2'
_cell_volume   53.81
_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  0.81  0.06  1.0
  Fe  Fe0  1  0.0  0.0  0.11  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.81  0.0  0.06  1.0

data_NbFeSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   4.84
_cell_angle_alpha   111.91
_cell_angle_beta   111.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeSi2
_chemical_formula_sum   'Nb1 Fe1 Si2'
_cell_volume   53.81
_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  0.75  0.81  0.75  1.0
  Fe  Fe1  1  0.89  0.0  0.89  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.94  0.0  0.75  1.0

Nb Fe Si Si