data_[Er12Te6P4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2346]
_cell_length_b [4.0679]
_cell_length_c [8.3771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6Te3P2S]
_chemical_formula_sum '[Er12 Te6 P4 S2]'
_cell_volume [597.0471]
_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  0.0108  0.0000  0.2272  1.0
  Er  Er1  4  0.1588  0.5000  0.1088  1.0
  Er  Er2  4  0.1763  0.5000  0.5594  1.0
  Te  Te3  4  0.1656  0.0000  0.8335  1.0
  Te  Te4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1663  0.0000  0.3322  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]