data_Mg(CuO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   132.78
_cell_angle_beta   132.78
_cell_angle_gamma   69.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg2 Cu4 O8'
_cell_volume   166.44
_cell_formula_units_Z   2
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  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.72  0.8  1.0
  Cu  Cu2  1  0.36  0.0  0.2  1.0
  Cu  Cu3  1  0.0  0.36  0.01  1.0
  Cu  Cu4  1  0.36  0.72  0.6  1.0
  Cu  Cu5  1  0.72  0.36  0.4  1.0
  O  O6  1  0.72  0.48  0.53  1.0
  O  O7  1  0.48  0.72  0.47  1.0
  O  O8  1  0.24  0.0  0.07  1.0
  O  O9  1  0.72  0.24  0.27  1.0
  O  O10  1  0.72  0.76  0.27  1.0
  O  O11  1  0.96  0.0  0.34  1.0
  O  O12  1  0.0  0.24  0.14  1.0
  O  O13  1  0.48  0.0  0.34  1.0

data_Mg(CuO2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   6.8
_cell_angle_alpha   113.61
_cell_angle_beta   113.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(CuO2)2
_chemical_formula_sum   'Mg2 Cu4 O8'
_cell_volume   166.44
_cell_formula_units_Z   2
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  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.08  0.8  0.08  1.0
  Cu  Cu2  1  0.04  0.68  0.31  1.0
  Cu  Cu3  1  0.2  0.84  0.84  1.0
  Cu  Cu4  1  0.64  0.01  0.64  1.0
  Cu  Cu5  1  0.87  0.24  0.51  1.0
  O  O6  1  0.03  0.54  0.3  1.0
  O  O7  1  0.05  0.81  0.33  1.0
  O  O8  1  0.07  0.83  0.83  1.0
  O  O9  1  0.34  0.37  0.37  1.0
  O  O10  1  0.34  0.85  0.85  1.0
  O  O11  1  0.51  0.54  0.78  1.0
  O  O12  1  0.74  0.98  0.26  1.0
  O  O13  1  0.9  0.14  0.9  1.0

Mg Mg Cu Cu Cu Cu O O O O O O O O
Mg Mg Cu Cu Cu Cu O O O O O O O O 0 12 o o o 0 1 o - - 0 8 o o o 2 8 o o o 2 13 o o o 2 10 o - o 3 12 o o o 4 7 o o o 5 6 o o o 5 9 o o o 5 11 o o o 6 7 o o o 9 11 o o o 10 13 o + o 10 11 o + o 