data_[Li1Fe1As2O7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [4.8184]
_cell_length_b [5.3870]
_cell_length_c [5.4320]
_cell_angle_alpha [102.3201]
_cell_angle_beta [99.0736]
_cell_angle_gamma [98.3635]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFeAs2O7]
_chemical_formula_sum '[Li1 Fe1 As2 O7]'
_cell_volume [133.6628]
_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
[
  Li  Li0  1  0.5517  0.2218  0.7278  1.0
  Fe  Fe1  1  0.4981  0.6272  0.3731  1.0
  As  As2  1  0.0893  0.7512  0.8236  1.0
  As  As3  1  0.9038  0.1867  0.2560  1.0
  O  O4  1  0.2308  0.6279  0.0644  1.0
  O  O5  1  0.2314  0.3305  0.4423  1.0
  O  O6  1  0.3275  0.8564  0.6501  1.0
  O  O7  1  0.6728  0.3668  0.1379  1.0
  O  O8  1  0.7436  0.9686  0.3984  1.0
  O  O9  1  0.7809  0.5457  0.6540  1.0
  O  O10  1  0.9700  0.0414  0.9480  1.0
]