data_[Cr2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.9563]
_cell_length_b [17.5910]
_cell_length_c [5.5284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CrO4]
_chemical_formula_sum '[Cr2 O8]'
_cell_volume [579.2520]
_cell_formula_units_Z [2]
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
[
  Cr  Cr0  2  0.0000  0.5131  0.6357  1
  O  O1  4  0.2277  0.5586  0.5376  1
  O  O2  2  0.0000  0.4264  0.5467  1
  O  O3  2  0.0000  0.5190  0.9576  1
]