The material structure described by Mg3As2 crystallizes in the cubic Ia-3 space group. Mg(1) is bonded to one As(2) and three equivalent As(1) atoms to form a mixture of corner and edge-sharing MgAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to six equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the second As site, As(2) is bonded to six equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the CIF card [CIF]
data_Mg3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.706
_cell_length_b   10.706
_cell_length_c   10.706
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   944.615
_cell_formula_units_Z   8
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  0.024  0.493  0.759  1.0
  Mg  Mg1  1  0.234  0.265  0.741  1.0
  Mg  Mg2  1  0.266  0.007  0.031  1.0
  Mg  Mg3  1  0.235  0.469  0.476  1.0
  Mg  Mg4  1  0.469  0.476  0.235  1.0
  Mg  Mg5  1  0.759  0.024  0.493  1.0
  Mg  Mg6  1  0.265  0.741  0.234  1.0
  Mg  Mg7  1  0.031  0.266  0.007  1.0
  Mg  Mg8  1  0.493  0.759  0.024  1.0
  Mg  Mg9  1  0.741  0.234  0.265  1.0
  Mg  Mg10  1  0.007  0.031  0.266  1.0
  Mg  Mg11  1  0.476  0.235  0.469  1.0
  Mg  Mg12  1  0.976  0.507  0.241  1.0
  Mg  Mg13  1  0.766  0.735  0.259  1.0
  Mg  Mg14  1  0.734  0.993  0.969  1.0
  Mg  Mg15  1  0.765  0.531  0.524  1.0
  Mg  Mg16  1  0.524  0.765  0.531  1.0
  Mg  Mg17  1  0.993  0.969  0.734  1.0
  Mg  Mg18  1  0.259  0.766  0.735  1.0
  Mg  Mg19  1  0.507  0.241  0.976  1.0
  Mg  Mg20  1  0.969  0.734  0.993  1.0
  Mg  Mg21  1  0.735  0.259  0.766  1.0
  Mg  Mg22  1  0.241  0.976  0.507  1.0
  Mg  Mg23  1  0.531  0.524  0.765  1.0
  As  As24  1  0.250  0.728  0.478  1.0
  As  As25  1  0.022  0.750  0.772  1.0
  As  As26  1  0.772  0.022  0.750  1.0
  As  As27  1  0.478  0.250  0.728  1.0
  As  As28  1  0.728  0.478  0.250  1.0
  As  As29  1  0.750  0.772  0.022  1.0
  As  As30  1  0.750  0.272  0.522  1.0
  As  As31  1  0.978  0.250  0.228  1.0
  As  As32  1  0.228  0.978  0.250  1.0
  As  As33  1  0.522  0.750  0.272  1.0
  As  As34  1  0.272  0.522  0.750  1.0
  As  As35  1  0.250  0.228  0.978  1.0
  As  As36  1  0.000  0.500  0.000  1.0
  As  As37  1  0.500  0.000  0.000  1.0
  As  As38  1  0.000  0.000  0.500  1.0
  As  As39  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material structure described by Mg3As2 crystallizes in the cubic Ia-3 space group. Mg(1) is bonded to one As(2) and three equivalent As(1) atoms to form a mixture of corner and edge-sharing MgAs4 tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to six equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the second As site, As(2) is bonded to six equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing AsMg6 octahedra. The corner-sharing octahedral tilt angles are 60°. is represented by the CIF card [CIF]
data_Mg3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.706
_cell_length_b   10.706
_cell_length_c   10.706
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   944.615
_cell_formula_units_Z   8
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  0.024  0.493  0.759  1.0
  Mg  Mg1  1  0.234  0.265  0.741  1.0
  Mg  Mg2  1  0.266  0.007  0.031  1.0
  Mg  Mg3  1  0.235  0.469  0.476  1.0
  Mg  Mg4  1  0.469  0.476  0.235  1.0
  Mg  Mg5  1  0.759  0.024  0.493  1.0
  Mg  Mg6  1  0.265  0.741  0.234  1.0
  Mg  Mg7  1  0.031  0.266  0.007  1.0
  Mg  Mg8  1  0.493  0.759  0.024  1.0
  Mg  Mg9  1  0.741  0.234  0.265  1.0
  Mg  Mg10  1  0.007  0.031  0.266  1.0
  Mg  Mg11  1  0.476  0.235  0.469  1.0
  Mg  Mg12  1  0.976  0.507  0.241  1.0
  Mg  Mg13  1  0.766  0.735  0.259  1.0
  Mg  Mg14  1  0.734  0.993  0.969  1.0
  Mg  Mg15  1  0.765  0.531  0.524  1.0
  Mg  Mg16  1  0.524  0.765  0.531  1.0
  Mg  Mg17  1  0.993  0.969  0.734  1.0
  Mg  Mg18  1  0.259  0.766  0.735  1.0
  Mg  Mg19  1  0.507  0.241  0.976  1.0
  Mg  Mg20  1  0.969  0.734  0.993  1.0
  Mg  Mg21  1  0.735  0.259  0.766  1.0
  Mg  Mg22  1  0.241  0.976  0.507  1.0
  Mg  Mg23  1  0.531  0.524  0.765  1.0
  As  As24  1  0.250  0.728  0.478  1.0
  As  As25  1  0.022  0.750  0.772  1.0
  As  As26  1  0.772  0.022  0.750  1.0
  As  As27  1  0.478  0.250  0.728  1.0
  As  As28  1  0.728  0.478  0.250  1.0
  As  As29  1  0.750  0.772  0.022  1.0
  As  As30  1  0.750  0.272  0.522  1.0
  As  As31  1  0.978  0.250  0.228  1.0
  As  As32  1  0.228  0.978  0.250  1.0
  As  As33  1  0.522  0.750  0.272  1.0
  As  As34  1  0.272  0.522  0.750  1.0
  As  As35  1  0.250  0.228  0.978  1.0
  As  As36  1  0.000  0.500  0.000  1.0
  As  As37  1  0.500  0.000  0.000  1.0
  As  As38  1  0.000  0.000  0.500  1.0
  As  As39  1  0.500  0.500  0.500  1.0
[/CIF]
.