data_[Sr3Mg1Fe2O7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8886]
_cell_length_b [3.8886]
_cell_length_c [12.0686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Sr3MgFe2O7]
_chemical_formula_sum '[Sr3 Mg1 Fe2 O7]'
_cell_volume [182.4912]
_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  Sr0  1  0.0000  0.0000  0.6374  1
  Sr  Sr1  1  0.0000  0.0000  0.9284  1
  Sr  Sr2  1  0.5000  0.5000  0.4125  1
  Mg  Mg3  1  0.5000  0.5000  0.1317  1
  Fe  Fe4  1  0.0000  0.0000  0.2473  1
  Fe  Fe5  1  0.5000  0.5000  0.7823  1
  O  O6  2  0.0000  0.5000  0.2026  1
  O  O7  2  0.0000  0.5000  0.7849  1
  O  O8  1  0.0000  0.0000  0.4055  1
  O  O9  1  0.5000  0.5000  0.6017  1
  O  O10  1  0.5000  0.5000  0.9720  1
]