data_[Fe2C2S2O14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1585]
_cell_length_b [6.4794]
_cell_length_c [8.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2785]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeCSO7]
_chemical_formula_sum '[Fe2 C2 S2 O14]'
_cell_volume [291.3952]
_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
[
  Fe  Fe0  2  0.2065  0.7500  0.3371  1.0
  C  C1  2  0.2653  0.7500  0.0623  1.0
  S  S2  2  0.2843  0.2500  0.4256  1.0
  O  O3  4  0.2234  0.0663  0.3318  1.0
  O  O4  2  0.0387  0.7500  0.1224  1.0
  O  O5  2  0.1349  0.2500  0.5681  1.0
  O  O6  2  0.2958  0.7500  0.9208  1.0
  O  O7  2  0.4337  0.7500  0.5269  1.0
  O  O8  2  0.4586  0.7500  0.1631  1.0
]