data_[Er12Sn2Ge4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sn  1.9600  1.4500  0.8300
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0693]
_cell_length_b [4.1177]
_cell_length_c [8.3426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6SnGe2Se3]
_chemical_formula_sum '[Er12 Sn2 Ge4 Se6]'
_cell_volume [603.3990]
_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
[
  Er  Er0  4  0.0041  0.0000  0.2596  1.0
  Er  Er1  4  0.1699  0.5000  0.0977  1.0
  Er  Er2  4  0.1715  0.5000  0.5751  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge4  4  0.1666  0.0000  0.3344  1.0
  Se  Se5  4  0.1659  0.0000  0.8321  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]