data_[Er12Ge2Te4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2388]
_cell_length_b [12.5326]
_cell_length_c [7.1535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6GeTe2Se3]
_chemical_formula_sum '[Er12 Ge2 Te4 Se6]'
_cell_volume [611.1219]
_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  8  0.2386  0.1526  0.2604  1.0
  Er  Er1  4  0.2148  0.0000  0.7326  1.0
  Ge  Ge2  2  0.0000  0.0000  0.0000  1.0
  Te  Te3  4  0.0000  0.3356  0.0000  1.0
  Se  Se4  4  0.0000  0.1776  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.5000  1.0
]