data_Mg4P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4P3
_chemical_formula_sum   'Mg4 P3'
_cell_volume   126.99
_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  0.0  0.0  0.07  1.0
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  Mg  Mg2  1  0.0  1.0  0.0  1.0
  Mg  Mg3  1  0.6  0.5  0.0  1.0
  P  P4  1  0.3  0.25  0.72  1.0
  P  P5  1  0.6  0.0  0.72  1.0
  P  P6  1  0.7  0.25  0.72  1.0

data_Mg4P3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4P3
_chemical_formula_sum   'Mg4 P3'
_cell_volume   126.99
_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  0.0  0.0  0.07  1.0
  Mg  Mg1  1  0.0  0.0  0.36  1.0
  Mg  Mg2  1  0.0  1.0  0.0  1.0
  Mg  Mg3  1  0.6  0.5  0.0  1.0
  P  P4  1  0.3  0.25  0.72  1.0
  P  P5  1  0.6  0.0  0.72  1.0
  P  P6  1  0.7  0.25  0.72  1.0

Mg Mg Mg Mg P P P
Mg4P3 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Mg(2) and one Mg(3) atom. The Mg(1)-Mg(2) bond length is 1.54 Å. The Mg(1)-Mg(3) bond length is 0.40 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to one Mg(1), one P(1), and one P(2) atom. The Mg(2)-P(1) bond length is 2.42 Å. The Mg(2)-P(2) bond length is 2.85 Å. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to one Mg(1), one P(1), and one P(2) atom. The Mg(3)-P(1) bond length is 2.11 Å. The Mg(3)-P(2) bond length is 2.60 Å. In the fourth Mg site, Mg(4) is bonded in a 2-coordinate geometry to one P(1), one P(2), and one P(3) atom. The Mg(4)-P(1) bond length is 2.11 Å. The Mg(4)-P(2) bond length is 3.02 Å. The Mg(4)-P(3) bond length is 2.25 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one Mg(2), one Mg(3), and one Mg(4) atom. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(3), one Mg(4), and one P(3) atom. The P(2)-P(3) bond length is 1.13 Å. In the third P site, P(3) is bonded in a distorted bent 120 degrees geometry to one Mg(4) and one P(2) atom.