data_[Nb4Ge4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  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 [3.5749]
_cell_length_b [16.7491]
_cell_length_c [10.3758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbGeSe4]
_chemical_formula_sum '[Nb4 Ge4 Se16]'
_cell_volume [621.2589]
_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
[
  Nb  Nb0  4  0.0000  0.3386  0.2296  1.0
  Ge  Ge1  4  0.0000  0.2307  0.0290  1.0
  Se  Se2  4  0.0000  0.0399  0.7532  1.0
  Se  Se3  4  0.0000  0.1063  0.5535  1.0
  Se  Se4  4  0.0000  0.2738  0.7997  1.0
  Se  Se5  4  0.0000  0.3692  0.4960  1.0
]