data_[Fe2As2O7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7340]
_cell_length_b [5.4324]
_cell_length_c [5.5127]
_cell_angle_alpha [105.0620]
_cell_angle_beta [96.7103]
_cell_angle_gamma [98.1975]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe2As2O7]
_chemical_formula_sum '[Fe2 As2 O7]'
_cell_volume [133.7322]
_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
[
  Fe  Fe0  1  0.5141  0.2333  0.7005  1
  Fe  Fe1  1  0.5378  0.6179  0.3118  1
  As  As2  1  0.1256  0.6920  0.7648  1
  As  As3  1  0.9325  0.1657  0.2325  1
  O  O4  1  0.0420  0.9655  0.9719  1
  O  O5  1  0.2565  0.3330  0.4063  1
  O  O6  1  0.3172  0.5329  0.9331  1
  O  O7  1  0.3210  0.8519  0.5924  1
  O  O8  1  0.7358  0.3382  0.0824  1
  O  O9  1  0.7437  0.9914  0.3937  1
  O  O10  1  0.7951  0.5215  0.6101  1
]