The material described by MgO crystallizes in the orthorhombic Ibam space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded to one O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. In the third Mg site, Mg(3) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Mg(3) and four equivalent Mg(2) atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the second O site, O(1) is bonded to one Mg(1), one Mg(2), and three equivalent Mg(3) atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the third O site, O(2) is bonded to one Mg(3) and four equivalent Mg(1) atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. is represented by the CIF file [CIF]
data_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.304
_cell_length_b   11.304
_cell_length_c   11.304
_cell_angle_alpha   158.773
_cell_angle_beta   148.780
_cell_angle_gamma   38.063
_symmetry_Int_Tables_number   1
_cell_volume   270.710
_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  0.880  0.548  0.333  1.0
  Mg  Mg1  1  0.120  0.452  0.667  1.0
  Mg  Mg2  1  0.785  0.952  0.833  1.0
  Mg  Mg3  1  0.215  0.048  0.167  1.0
  Mg  Mg4  1  0.044  0.709  0.334  1.0
  Mg  Mg5  1  0.956  0.291  0.666  1.0
  Mg  Mg6  1  0.625  0.791  0.834  1.0
  Mg  Mg7  1  0.375  0.209  0.166  1.0
  Mg  Mg8  1  0.793  0.128  0.665  1.0
  Mg  Mg9  1  0.207  0.872  0.335  1.0
  Mg  Mg10  1  0.537  0.372  0.165  1.0
  Mg  Mg11  1  0.463  0.628  0.835  1.0
  O  O12  1  0.794  0.628  0.166  1.0
  O  O13  1  0.206  0.372  0.834  1.0
  O  O14  1  0.537  0.872  0.666  1.0
  O  O15  1  0.463  0.128  0.334  1.0
  O  O16  1  0.876  0.048  0.829  1.0
  O  O17  1  0.124  0.952  0.171  1.0
  O  O18  1  0.781  0.452  0.329  1.0
  O  O19  1  0.219  0.548  0.671  1.0
  O  O20  1  0.044  0.209  0.834  1.0
  O  O21  1  0.956  0.791  0.166  1.0
  O  O22  1  0.625  0.291  0.334  1.0
  O  O23  1  0.375  0.709  0.666  1.0
[/CIF]
.
The material described by MgO crystallizes in the orthorhombic Ibam space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. In the second Mg site, Mg(2) is bonded to one O(1) and four equivalent O(3) atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. In the third Mg site, Mg(3) is bonded to one O(2), one O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(3) is bonded to one Mg(3) and four equivalent Mg(2) atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the second O site, O(1) is bonded to one Mg(1), one Mg(2), and three equivalent Mg(3) atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the third O site, O(2) is bonded to one Mg(3) and four equivalent Mg(1) atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. is represented by the CIF file [CIF]
data_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.304
_cell_length_b   11.304
_cell_length_c   11.304
_cell_angle_alpha   158.773
_cell_angle_beta   148.780
_cell_angle_gamma   38.063
_symmetry_Int_Tables_number   1
_cell_volume   270.710
_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  0.880  0.548  0.333  1.0
  Mg  Mg1  1  0.120  0.452  0.667  1.0
  Mg  Mg2  1  0.785  0.952  0.833  1.0
  Mg  Mg3  1  0.215  0.048  0.167  1.0
  Mg  Mg4  1  0.044  0.709  0.334  1.0
  Mg  Mg5  1  0.956  0.291  0.666  1.0
  Mg  Mg6  1  0.625  0.791  0.834  1.0
  Mg  Mg7  1  0.375  0.209  0.166  1.0
  Mg  Mg8  1  0.793  0.128  0.665  1.0
  Mg  Mg9  1  0.207  0.872  0.335  1.0
  Mg  Mg10  1  0.537  0.372  0.165  1.0
  Mg  Mg11  1  0.463  0.628  0.835  1.0
  O  O12  1  0.794  0.628  0.166  1.0
  O  O13  1  0.206  0.372  0.834  1.0
  O  O14  1  0.537  0.872  0.666  1.0
  O  O15  1  0.463  0.128  0.334  1.0
  O  O16  1  0.876  0.048  0.829  1.0
  O  O17  1  0.124  0.952  0.171  1.0
  O  O18  1  0.781  0.452  0.329  1.0
  O  O19  1  0.219  0.548  0.671  1.0
  O  O20  1  0.044  0.209  0.834  1.0
  O  O21  1  0.956  0.791  0.166  1.0
  O  O22  1  0.625  0.291  0.334  1.0
  O  O23  1  0.375  0.709  0.666  1.0
[/CIF]
.