data_[Er12P6Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4050]
_cell_length_b [3.9628]
_cell_length_c [7.9912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6P3Se2S]
_chemical_formula_sum '[Er12 P6 Se4 S2]'
_cell_volume [534.6808]
_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  0.0051  0.0000  0.7460  1.0
  Er  Er1  4  0.1614  0.5000  0.5963  1.0
  Er  Er2  4  0.1684  0.5000  0.0704  1.0
  P  P3  4  0.1675  0.0000  0.8347  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.1664  0.0000  0.3338  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]