data_[Er12Te2P6S4]
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 [17.4908]
_cell_length_b [3.9794]
_cell_length_c [8.0580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6TeP3S2]
_chemical_formula_sum '[Er12 Te2 P6 S4]'
_cell_volume [543.8682]
_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  0.0012  0.0000  0.7242  1.0
  Er  Er1  4  0.1647  0.5000  0.5889  1.0
  Er  Er2  4  0.1769  0.5000  0.0808  1.0
  Te  Te3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1642  0.0000  0.8308  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1686  0.0000  0.3351  1.0
]