data_[Nd2Er6Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.5571]
_cell_length_b [4.1161]
_cell_length_c [11.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1563]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(ErSe2)3]
_chemical_formula_sum '[Nd2 Er6 Se12]'
_cell_volume [532.2135]
_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  0.0474  0.7500  0.6958  1.0
  Er  Er1  2  0.1592  0.7500  0.0858  1.0
  Er  Er2  2  0.3190  0.2500  0.4997  1.0
  Er  Er3  2  0.4387  0.7500  0.8336  1.0
  Se  Se4  2  0.0833  0.2500  0.9058  1.0
  Se  Se5  2  0.1174  0.7500  0.4656  1.0
  Se  Se6  2  0.1972  0.2500  0.2501  1.0
  Se  Se7  2  0.2619  0.2500  0.7267  1.0
  Se  Se8  2  0.3933  0.7500  0.0591  1.0
  Se  Se9  2  0.4800  0.7500  0.6141  1.0
]