data_[Mg6Ni6O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9388]
_cell_length_b [2.9388]
_cell_length_c [27.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgNiO]
_chemical_formula_sum '[Mg6 Ni6 O6]'
_cell_volume [207.3988]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.8981  1
  Mg  Mg1  3  0.0000  0.0000  0.9922  1
  Ni  Ni2  3  0.0000  0.0000  0.1517  1
  Ni  Ni3  3  0.0000  0.0000  0.7467  1
  O  O4  3  0.0000  0.0000  0.3672  1
  O  O5  3  0.0000  0.0000  0.6106  1
]