data_[Er12Sn4Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0702]
_cell_length_b [13.8331]
_cell_length_c [6.9688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3SnSe6]
_chemical_formula_sum '[Er12 Sn4 Se24]'
_cell_volume [1067.1725]
_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  8  0.1863  0.1016  0.0143  1.0
  Er  Er1  4  0.0000  0.4064  0.1217  1.0
  Sn  Sn2  4  0.0000  0.1740  0.5027  1.0
  Se  Se3  8  0.1656  0.4660  0.8228  1.0
  Se  Se4  8  0.1687  0.2668  0.2962  1.0
  Se  Se5  4  0.0000  0.0079  0.2468  1.0
  Se  Se6  4  0.0000  0.2314  0.8769  1.0
]