data_[Mg4Cu8O16]
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 [C2/m]
_cell_length_a [10.3689]
_cell_length_b [5.8762]
_cell_length_c [5.8713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(CuO2)2]
_chemical_formula_sum '[Mg4 Cu8 O16]'
_cell_volume [295.6805]
_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
[
  Mg  Mg0  4  0.1234  0.0000  0.8758  1.0
  Cu  Cu1  4  0.2500  0.2500  0.5000  1.0
  Cu  Cu2  2  0.0000  0.5000  0.0000  1.0
  Cu  Cu3  2  0.0000  0.5000  0.5000  1.0
  O  O4  8  0.0135  0.2754  0.2566  1.0
  O  O5  4  0.2336  0.5000  0.7151  1.0
  O  O6  4  0.2489  0.5000  0.2762  1.0
]