data_[Na2Er2P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Er  1.2400  1.7500  1.0300
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9997]
_cell_length_b [7.1835]
_cell_length_c [9.1767]
_cell_angle_alpha [86.5502]
_cell_angle_beta [87.9548]
_cell_angle_gamma [87.7173]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaEr(PS3)2]
_chemical_formula_sum '[Na2 Er2 P4 S12]'
_cell_volume [459.9699]
_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
[
  Na  Na0  2  0.4717  0.3972  0.2790  1.0
  Er  Er1  2  0.0216  0.8820  0.2523  1.0
  P  P2  2  0.0652  0.6070  0.5648  1.0
  P  P3  2  0.3505  0.9618  0.9728  1.0
  S  S4  2  0.1278  0.4756  0.7590  1.0
  S  S5  2  0.1408  0.1814  0.4381  1.0
  S  S6  2  0.1652  0.1629  0.0495  1.0
  S  S7  2  0.2904  0.7016  0.4388  1.0
  S  S8  2  0.2990  0.7122  0.0758  1.0
  S  S9  2  0.3478  0.9674  0.7511  1.0
]