data_[Er12As2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  As  2.1800  1.1500  0.6600
  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 [17.1824]
_cell_length_b [3.9427]
_cell_length_c [7.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er6AsP2S3]
_chemical_formula_sum '[Er12 As2 P4 S6]'
_cell_volume [519.4376]
_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  0.0027  0.0000  0.2538  1.0
  Er  Er1  4  0.1681  0.5000  0.0920  1.0
  Er  Er2  4  0.1692  0.5000  0.5783  1.0
  As  As3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1668  0.0000  0.3338  1.0
  S  S5  4  0.1658  0.0000  0.8333  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]