The material described by MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to six equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the fourth Mg site, Mg(4) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and three equivalent Mg(4) atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Mg(3) atoms to form a mixture of edge, corner, and face-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third O site, O(3) is bonded to three equivalent Mg(1) and three equivalent Mg(2) atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.961
_cell_length_b   2.961
_cell_length_c   29.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   223.280
_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  0.667  0.333  0.165  1.0
  Mg  Mg1  1  0.333  0.667  0.835  1.0
  Mg  Mg2  1  0.333  0.667  0.665  1.0
  Mg  Mg3  1  0.667  0.333  0.335  1.0
  Mg  Mg4  1  0.667  0.333  0.583  1.0
  Mg  Mg5  1  0.333  0.667  0.417  1.0
  Mg  Mg6  1  0.333  0.667  0.083  1.0
  Mg  Mg7  1  0.667  0.333  0.917  1.0
  Mg  Mg8  1  0.000  1.000  0.750  1.0
  Mg  Mg9  1  1.000  0.000  0.250  1.0
  Mg  Mg10  1  0.000  0.000  0.000  1.0
  Mg  Mg11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.667  0.333  0.041  1.0
  O  O13  1  0.333  0.667  0.959  1.0
  O  O14  1  0.333  0.667  0.541  1.0
  O  O15  1  0.667  0.333  0.459  1.0
  O  O16  1  0.667  0.333  0.794  1.0
  O  O17  1  0.333  0.667  0.206  1.0
  O  O18  1  0.333  0.667  0.294  1.0
  O  O19  1  0.667  0.333  0.706  1.0
  O  O20  1  0.000  1.000  0.876  1.0
  O  O21  1  1.000  0.000  0.124  1.0
  O  O22  1  1.000  0.000  0.376  1.0
  O  O23  1  0.000  1.000  0.624  1.0
[/CIF]
.
The material described by MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. In the third Mg site, Mg(3) is bonded to six equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the fourth Mg site, Mg(4) is bonded to six equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Mg(2) and three equivalent Mg(4) atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Mg(1) and three equivalent Mg(3) atoms to form a mixture of edge, corner, and face-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. In the third O site, O(3) is bonded to three equivalent Mg(1) and three equivalent Mg(2) atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.961
_cell_length_b   2.961
_cell_length_c   29.416
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   223.280
_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  0.667  0.333  0.165  1.0
  Mg  Mg1  1  0.333  0.667  0.835  1.0
  Mg  Mg2  1  0.333  0.667  0.665  1.0
  Mg  Mg3  1  0.667  0.333  0.335  1.0
  Mg  Mg4  1  0.667  0.333  0.583  1.0
  Mg  Mg5  1  0.333  0.667  0.417  1.0
  Mg  Mg6  1  0.333  0.667  0.083  1.0
  Mg  Mg7  1  0.667  0.333  0.917  1.0
  Mg  Mg8  1  0.000  1.000  0.750  1.0
  Mg  Mg9  1  1.000  0.000  0.250  1.0
  Mg  Mg10  1  0.000  0.000  0.000  1.0
  Mg  Mg11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.667  0.333  0.041  1.0
  O  O13  1  0.333  0.667  0.959  1.0
  O  O14  1  0.333  0.667  0.541  1.0
  O  O15  1  0.667  0.333  0.459  1.0
  O  O16  1  0.667  0.333  0.794  1.0
  O  O17  1  0.333  0.667  0.206  1.0
  O  O18  1  0.333  0.667  0.294  1.0
  O  O19  1  0.667  0.333  0.706  1.0
  O  O20  1  0.000  1.000  0.876  1.0
  O  O21  1  1.000  0.000  0.124  1.0
  O  O22  1  1.000  0.000  0.376  1.0
  O  O23  1  0.000  1.000  0.624  1.0
[/CIF]
.