data_SrFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   121.74
_cell_angle_beta   121.74
_cell_angle_gamma   87.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrFe3
_chemical_formula_sum   'Sr1 Fe3'
_cell_volume   66.0
_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  Sr3  1  0.0  0.0  0.32  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.23  0.0  0.66  1.0
  Fe  Fe2  1  0.0  0.23  0.66  1.0

data_SrFe3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   133.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrFe3
_chemical_formula_sum   'Sr2 Fe6'
_cell_volume   132.0
_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  0.18  0.5  0.68  1.0
  Fe  Fe1  4  0.45  0.11  0.57  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

Sr Fe Fe Fe
Sr Fe Fe Fe 0 3 o o o 0 1 o o o 0 2 o o o 2 3 o o o 