data_Sr2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NbFe
_chemical_formula_sum   'Sr2 Nb1 Fe1'
_cell_volume   110.1
_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
  Sr  Sr2  1  0.0  0.0  0.86  1.0
  Sr  Sr3  1  0.7  0.7  0.09  1.0
  Nb  Nb1  1  0.7  0.7  0.26  1.0
  Fe  Fe0  1  0.0  0.0  0.55  1.0

data_Sr2NbFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2NbFe
_chemical_formula_sum   'Sr4 Nb2 Fe2'
_cell_volume   220.19
_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
  Sr  Sr0  2  0.0  0.0  0.86  1.0
  Sr  Sr1  2  0.2  0.5  0.09  1.0
  Nb  Nb2  2  0.2  0.5  0.26  1.0
  Fe  Fe3  2  0.0  0.0  0.55  1.0

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