data_[Y4Mn8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7330]
_cell_length_b [7.7314]
_cell_length_c [7.2756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y(MnS2)2]
_chemical_formula_sum '[Y4 Mn8 S16]'
_cell_volume [589.9926]
_cell_formula_units_Z [4]
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  4  0.2500  0.2500  0.0000  1.0
  Mn  Mn1  4  0.2500  0.2500  0.5000  1.0
  Mn  Mn2  2  0.0000  0.5000  0.0000  1.0
  Mn  Mn3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.0090  0.2918  0.2535  1.0
  S  S5  4  0.2382  0.5000  0.7268  1.0
  S  S6  4  0.2395  0.0000  0.7305  1.0
]