data_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   29.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgO
_chemical_formula_sum   'Mg12 O12'
_cell_volume   232.2
_cell_formula_units_Z   12
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  0.5  0.87  0.99  1.0
  Mg  Mg1  1  0.0  0.73  0.83  1.0
  Mg  Mg2  1  0.0  0.73  0.9  1.0
  Mg  Mg3  1  0.5  0.87  0.92  1.0
  Mg  Mg4  1  0.5  0.87  0.36  1.0
  Mg  Mg5  1  0.0  0.73  0.46  1.0
  Mg  Mg6  1  0.0  0.73  0.45  1.0
  Mg  Mg7  1  0.5  0.87  0.37  1.0
  Mg  Mg8  1  0.0  0.0  0.36  1.0
  Mg  Mg9  1  0.0  0.0  0.45  1.0
  Mg  Mg10  1  0.0  0.0  0.91  1.0
  Mg  Mg11  1  0.0  0.0  0.0  1.0
  O  O12  1  0.5  0.87  0.68  1.0
  O  O13  1  0.0  0.73  0.14  1.0
  O  O14  1  0.0  0.73  0.59  1.0
  O  O15  1  0.5  0.87  0.23  1.0
  O  O16  1  0.5  0.87  0.06  1.0
  O  O17  1  0.0  0.73  0.76  1.0
  O  O18  1  0.0  0.73  0.15  1.0
  O  O19  1  0.5  0.87  0.67  1.0
  O  O20  1  0.0  0.0  0.6  1.0
  O  O21  1  0.0  0.0  0.22  1.0
  O  O22  1  0.0  0.0  0.69  1.0
  O  O23  1  0.0  0.0  0.13  1.0

data_MgO
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   29.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgO
_chemical_formula_sum   'Mg12 O12'
_cell_volume   232.2
_cell_formula_units_Z   12
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  0.0  0.36  1.0
  Mg  Mg2  1  0.0  0.0  0.45  1.0
  Mg  Mg3  1  0.0  0.0  0.91  1.0
  Mg  Mg4  1  0.0  0.73  0.45  1.0
  Mg  Mg5  1  0.0  0.73  0.46  1.0
  Mg  Mg6  1  0.0  0.73  0.83  1.0
  Mg  Mg7  1  0.0  0.73  0.9  1.0
  Mg  Mg8  1  0.5  0.87  0.36  1.0
  Mg  Mg9  1  0.5  0.87  0.37  1.0
  Mg  Mg10  1  0.5  0.87  0.92  1.0
  Mg  Mg11  1  0.5  0.87  0.99  1.0
  O  O12  1  0.0  0.0  0.13  1.0
  O  O13  1  0.0  0.0  0.22  1.0
  O  O14  1  0.0  0.0  0.6  1.0
  O  O15  1  0.0  0.0  0.69  1.0
  O  O16  1  0.0  0.73  0.14  1.0
  O  O17  1  0.0  0.73  0.15  1.0
  O  O18  1  0.0  0.73  0.59  1.0
  O  O19  1  0.0  0.73  0.76  1.0
  O  O20  1  0.5  0.87  0.06  1.0
  O  O21  1  0.5  0.87  0.23  1.0
  O  O22  1  0.5  0.87  0.67  1.0
  O  O23  1  0.5  0.87  0.68  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg O O O O O O O O O O O O
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg O O O O O O O O O O O O 0 11 + + + 0 16 o o + 1 17 o o o 1 2 o o o 2 10 o + o 2 3 o o o 3 10 + + o 4 7 o o o 4 8 + + o 5 6 o o o 5 9 o + o 6 9 o + o 7 8 + + o 11 16 o - o 11 16 - - o 12 19 o o o 12 22 + + o 13 18 o o o 13 23 o + o 14 20 o + o 15 21 + + o 17 22 o + o 18 23 o + o 19 22 + + o 