data_[Y8Fe2S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.4147]
_cell_length_b [3.8041]
_cell_length_c [11.4129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y4FeS7]
_chemical_formula_sum '[Y8 Fe2 S14]'
_cell_volume [521.0648]
_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
[
  Y  Y0  2  0.0011  0.0000  0.0073  1
  Y  Y1  2  0.1947  0.5000  0.7989  1
  Y  Y2  2  0.3057  0.0000  0.2107  1
  Y  Y3  2  0.3890  0.5000  0.5623  1
  Fe  Fe4  2  0.1093  0.0000  0.4259  1
  S  S5  2  0.0109  0.5000  0.4919  1
  S  S6  2  0.0366  0.0000  0.7838  1
  S  S7  2  0.1633  0.5000  0.0531  1
  S  S8  2  0.2267  0.5000  0.3544  1
  S  S9  2  0.2544  0.0000  0.6346  1
  S  S10  2  0.3404  0.0000  0.9473  1
  S  S11  2  0.4680  0.5000  0.2299  1
]