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 [4.0752]
_cell_length_b [18.5508]
_cell_length_c [13.2188]
_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 [999.3047]
_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  0.1941  0.0294  1.0
  Mn  Mn1  4  0.0000  0.4348  0.4137  1.0
  Sn  Sn2  4  0.0000  0.0904  0.3530  1.0
  Sn  Sn3  4  0.0000  0.1602  0.6763  1.0
  Se  Se4  4  0.0000  0.0320  0.0071  1.0
  Se  Se5  4  0.0000  0.3078  0.3768  1.0
  Se  Se6  4  0.0000  0.3088  0.6771  1.0
  Se  Se7  4  0.0000  0.3438  0.0275  1.0
  Se  Se8  4  0.0000  0.4921  0.7631  1.0
]