data_[Sr6Fe6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9216]
_cell_length_b [11.3660]
_cell_length_c [8.1013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [SrFe]
_chemical_formula_sum '[Sr6 Fe6]'
_cell_volume [361.0973]
_cell_formula_units_Z [6]
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  Sr0  4  0.0000  0.1843  0.7659  1
  Sr  Sr1  2  0.0000  0.5000  0.6328  1
  Fe  Fe2  4  0.0000  0.0977  0.4056  1
  Fe  Fe3  2  0.0000  0.5000  0.0221  1
]