data_[Mg4Cu4O8]
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 [P2_1/m]
_cell_length_a [7.5508]
_cell_length_b [2.8789]
_cell_length_c [7.5649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6455]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgCuO2]
_chemical_formula_sum '[Mg4 Cu4 O8]'
_cell_volume [163.3403]
_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  2  0.1850  0.2500  0.0662  1.0
  Mg  Mg1  2  0.4545  0.2500  0.8259  1.0
  Cu  Cu2  2  0.0933  0.7500  0.7097  1.0
  Cu  Cu3  2  0.3148  0.7500  0.4442  1.0
  O  O4  2  0.0195  0.7500  0.1656  1.0
  O  O5  2  0.2315  0.2500  0.5997  1.0
  O  O6  2  0.3327  0.7500  0.9601  1.0
  O  O7  2  0.3899  0.2500  0.2940  1.0
]