data_[Mg6Cu12O24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9560]
_cell_length_b [5.9560]
_cell_length_c [14.4096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg(CuO2)2]
_chemical_formula_sum '[Mg6 Cu12 O24]'
_cell_volume [442.6801]
_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  0.0116  1.0
  Mg  Mg1  3  0.0000  0.0000  0.6252  1.0
  Cu  Cu2  9  0.1678  0.3355  0.4584  1.0
  Cu  Cu3  3  0.0000  0.0000  0.2444  1.0
  O  O4  9  0.0332  0.5166  0.3849  1.0
  O  O5  9  0.1801  0.8199  0.1967  1.0
  O  O6  3  0.0000  0.0000  0.3753  1.0
  O  O7  3  0.0000  0.0000  0.8736  1.0
]