data_[Na4Er4Ti2S12]
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
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6342]
_cell_length_b [11.3323]
_cell_length_c [7.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Er2TiS6]
_chemical_formula_sum '[Na4 Er4 Ti2 S12]'
_cell_volume [507.8502]
_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  4  0.0000  0.1699  0.0000  1
  Er  Er1  4  0.0000  0.3334  0.5000  1
  Ti  Ti2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.2264  0.1550  0.7145  1
  S  S4  4  0.2328  0.0000  0.2885  1
]