data_[Er12Te4P4S4]
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/c]
_cell_length_a [6.7231]
_cell_length_b [14.1933]
_cell_length_c [6.6949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er3TePS]
_chemical_formula_sum '[Er12 Te4 P4 S4]'
_cell_volume [612.0072]
_cell_formula_units_Z [4]
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  0.2452  0.0645  0.9988  1
  Er  Er1  4  0.0000  0.2502  0.2500  1
  Te  Te2  4  0.0000  0.2508  0.7500  1
  P  P3  4  0.0000  0.0643  0.2500  1
  S  S4  4  0.0000  0.4393  0.2500  1
]