The material structure described by MgGa4P6(HO3)6 crystallizes in the hexagonal P-6 space group. Mg(1) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted GaO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra, corners with three equivalent P(2)HO3 tetrahedra, and  a faceface with one Ga(1)O6 octahedra. In the second Ga site, Ga(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted GaO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra, corners with three equivalent P(2)HO3 tetrahedra, and  a faceface with one Ga(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), and two equivalent O(4) atoms to form distorted PHO3 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra and corners with two equivalent Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second P site, P(2) is bonded to one H(2), one O(2), and two equivalent O(3) atoms to form distorted PHO3 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra and corners with two equivalent Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-41°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ga(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ga(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgGa4P6(HO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.670
_cell_length_b   8.670
_cell_length_c   7.484
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   487.129
_cell_formula_units_Z   1
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  0.750  1.0
  Ga  Ga1  1  0.333  0.667  0.539  1.0
  Ga  Ga2  1  0.667  0.333  0.097  1.0
  Ga  Ga3  1  0.667  0.333  0.403  1.0
  Ga  Ga4  1  0.333  0.667  0.961  1.0
  P  P5  1  0.973  0.359  0.750  1.0
  P  P6  1  0.640  0.900  0.250  1.0
  P  P7  1  0.260  0.360  0.250  1.0
  P  P8  1  0.641  0.614  0.750  1.0
  P  P9  1  0.386  0.027  0.750  1.0
  P  P10  1  0.100  0.740  0.250  1.0
  H  H11  1  0.773  0.794  0.750  1.0
  H  H12  1  0.077  0.890  0.250  1.0
  H  H13  1  0.813  0.923  0.250  1.0
  H  H14  1  0.206  0.978  0.750  1.0
  H  H15  1  0.022  0.227  0.750  1.0
  H  H16  1  0.110  0.187  0.250  1.0
  O  O17  1  0.142  0.544  0.750  1.0
  O  O18  1  0.652  0.081  0.250  1.0
  O  O19  1  0.429  0.348  0.250  1.0
  O  O20  1  0.456  0.598  0.750  1.0
  O  O21  1  0.208  0.766  0.076  1.0
  O  O22  1  0.478  0.148  0.585  1.0
  O  O23  1  0.670  0.522  0.585  1.0
  O  O24  1  0.234  0.442  0.076  1.0
  O  O25  1  0.558  0.792  0.076  1.0
  O  O26  1  0.852  0.330  0.585  1.0
  O  O27  1  0.852  0.330  0.915  1.0
  O  O28  1  0.558  0.792  0.424  1.0
  O  O29  1  0.234  0.442  0.424  1.0
  O  O30  1  0.670  0.522  0.915  1.0
  O  O31  1  0.478  0.148  0.915  1.0
  O  O32  1  0.208  0.766  0.424  1.0
  O  O33  1  0.919  0.571  0.250  1.0
  O  O34  1  0.402  0.858  0.750  1.0
[/CIF]
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The material structure described by MgGa4P6(HO3)6 crystallizes in the hexagonal P-6 space group. Mg(1) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted GaO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra, corners with three equivalent P(2)HO3 tetrahedra, and  a faceface with one Ga(1)O6 octahedra. In the second Ga site, Ga(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted GaO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra, corners with three equivalent P(2)HO3 tetrahedra, and  a faceface with one Ga(2)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), and two equivalent O(4) atoms to form distorted PHO3 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra and corners with two equivalent Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second P site, P(2) is bonded to one H(2), one O(2), and two equivalent O(3) atoms to form distorted PHO3 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra and corners with two equivalent Ga(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-41°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ga(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ga(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgGa4P6(HO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.670
_cell_length_b   8.670
_cell_length_c   7.484
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   487.129
_cell_formula_units_Z   1
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  0.750  1.0
  Ga  Ga1  1  0.333  0.667  0.539  1.0
  Ga  Ga2  1  0.667  0.333  0.097  1.0
  Ga  Ga3  1  0.667  0.333  0.403  1.0
  Ga  Ga4  1  0.333  0.667  0.961  1.0
  P  P5  1  0.973  0.359  0.750  1.0
  P  P6  1  0.640  0.900  0.250  1.0
  P  P7  1  0.260  0.360  0.250  1.0
  P  P8  1  0.641  0.614  0.750  1.0
  P  P9  1  0.386  0.027  0.750  1.0
  P  P10  1  0.100  0.740  0.250  1.0
  H  H11  1  0.773  0.794  0.750  1.0
  H  H12  1  0.077  0.890  0.250  1.0
  H  H13  1  0.813  0.923  0.250  1.0
  H  H14  1  0.206  0.978  0.750  1.0
  H  H15  1  0.022  0.227  0.750  1.0
  H  H16  1  0.110  0.187  0.250  1.0
  O  O17  1  0.142  0.544  0.750  1.0
  O  O18  1  0.652  0.081  0.250  1.0
  O  O19  1  0.429  0.348  0.250  1.0
  O  O20  1  0.456  0.598  0.750  1.0
  O  O21  1  0.208  0.766  0.076  1.0
  O  O22  1  0.478  0.148  0.585  1.0
  O  O23  1  0.670  0.522  0.585  1.0
  O  O24  1  0.234  0.442  0.076  1.0
  O  O25  1  0.558  0.792  0.076  1.0
  O  O26  1  0.852  0.330  0.585  1.0
  O  O27  1  0.852  0.330  0.915  1.0
  O  O28  1  0.558  0.792  0.424  1.0
  O  O29  1  0.234  0.442  0.424  1.0
  O  O30  1  0.670  0.522  0.915  1.0
  O  O31  1  0.478  0.148  0.915  1.0
  O  O32  1  0.208  0.766  0.424  1.0
  O  O33  1  0.919  0.571  0.250  1.0
  O  O34  1  0.402  0.858  0.750  1.0
[/CIF]
.