data_[Er4Mn4Sn8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  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 [4.0837]
_cell_length_b [18.5679]
_cell_length_c [13.1855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ErMnSn2Se5]
_chemical_formula_sum '[Er4 Mn4 Sn8 Se20]'
_cell_volume [999.8000]
_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
[
  Er  Er0  4  0.0000  0.1940  0.0294  1
  Mn  Mn1  4  0.0000  0.4348  0.4136  1
  Sn  Sn2  4  0.0000  0.0908  0.3528  1
  Sn  Sn3  4  0.0000  0.1601  0.6763  1
  Se  Se4  4  0.0000  0.0321  0.0068  1
  Se  Se5  4  0.0000  0.3076  0.3771  1
  Se  Se6  4  0.0000  0.3088  0.6773  1
  Se  Se7  4  0.0000  0.3439  0.0274  1
  Se  Se8  4  0.0000  0.4920  0.7633  1
]