data_[Nd2Er2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8311]
_cell_length_b [3.9521]
_cell_length_c [7.8686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdErS3]
_chemical_formula_sum '[Nd2 Er2 S6]'
_cell_volume [242.6794]
_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
[
  Nd  Nd0  2  0.3766  0.2500  0.2288  1.0
  Er  Er1  2  0.1478  0.7500  0.6748  1.0
  S  S2  2  0.0958  0.7500  0.3211  1.0
  S  S3  2  0.3163  0.7500  0.9749  1.0
  S  S4  2  0.3736  0.2500  0.6126  1.0
]