data_[Nd12Ge4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.5035]
_cell_length_b [14.3328]
_cell_length_c [7.0713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3GeSe6]
_chemical_formula_sum '[Nd12 Ge4 Se24]'
_cell_volume [1165.8961]
_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
[
  Nd  Nd0  8  0.1838  0.0981  0.9828  1.0
  Nd  Nd1  4  0.0000  0.4022  0.8896  1.0
  Ge  Ge2  4  0.0000  0.1985  0.5239  1.0
  Se  Se3  8  0.1619  0.4693  0.1856  1.0
  Se  Se4  8  0.1682  0.2652  0.7027  1.0
  Se  Se5  4  0.0000  0.0348  0.6746  1.0
  Se  Se6  4  0.0000  0.2194  0.1550  1.0
]