data_[Mg3Nb6O11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Nb  1.6000  1.4500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.1163]
_cell_length_b [6.1163]
_cell_length_c [7.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg3Nb6O11]
_chemical_formula_sum '[Mg3 Nb6 O11]'
_cell_volume [244.8156]
_cell_formula_units_Z [1]
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
[
  Mg  Mg0  2  0.3333  0.6667  0.4241  1.0
  Mg  Mg1  1  0.0000  0.0000  0.5000  1.0
  Nb  Nb2  6  0.1545  0.3089  0.8472  1.0
  O  O3  6  0.1560  0.8439  0.3268  1.0
  O  O4  3  0.0000  0.5000  0.0000  1.0
  O  O5  2  0.3333  0.6667  0.6870  1.0
]