data_[Y4Mn4Sn8Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0940]
_cell_length_b [18.6431]
_cell_length_c [13.2624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [YMnSn2Se5]
_chemical_formula_sum '[Y4 Mn4 Sn8 Se20]'
_cell_volume [1012.2421]
_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  0.0000  0.1941  0.0291  1.0
  Mn  Mn1  4  0.0000  0.4360  0.4136  1.0
  Sn  Sn2  4  0.0000  0.0907  0.3550  1.0
  Sn  Sn3  4  0.0000  0.1601  0.6760  1.0
  Se  Se4  4  0.0000  0.0306  0.0062  1.0
  Se  Se5  4  0.0000  0.3079  0.6783  1.0
  Se  Se6  4  0.0000  0.3099  0.3744  1.0
  Se  Se7  4  0.0000  0.3446  0.0272  1.0
  Se  Se8  4  0.0000  0.4904  0.7641  1.0
]