data_Mg3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   15.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3P
_chemical_formula_sum   'Mg18 P6'
_cell_volume   461.76
_cell_formula_units_Z   6
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  0.07  0.84  1.0
  Mg  Mg1  1  0.55  0.57  0.84  1.0
  Mg  Mg2  1  0.45  0.57  0.84  1.0
  Mg  Mg3  1  0.95  0.03  0.52  1.0
  Mg  Mg4  1  0.39  0.54  0.52  1.0
  Mg  Mg5  1  0.5  0.54  0.52  1.0
  Mg  Mg6  1  0.95  0.39  0.42  1.0
  Mg  Mg7  1  0.48  0.85  0.42  1.0
  Mg  Mg8  1  0.41  0.85  0.42  1.0
  Mg  Mg9  1  0.95  0.39  0.27  1.0
  Mg  Mg10  1  0.48  0.85  0.27  1.0
  Mg  Mg11  1  0.41  0.85  0.27  1.0
  Mg  Mg12  1  0.0  0.71  0.95  1.0
  Mg  Mg13  1  0.47  0.25  0.95  1.0
  Mg  Mg14  1  0.53  0.25  0.95  1.0
  Mg  Mg15  1  0.0  0.71  0.1  1.0
  Mg  Mg16  1  0.47  0.25  0.1  1.0
  Mg  Mg17  1  0.53  0.25  0.1  1.0
  P  P18  1  0.0  0.0  0.84  1.0
  P  P19  1  0.0  0.0  0.52  1.0
  P  P20  1  0.95  0.7  0.32  1.0
  P  P21  1  0.95  0.7  0.72  1.0
  P  P22  1  0.0  0.4  0.64  1.0
  P  P23  1  0.0  0.4  0.04  1.0

data_Mg3P
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   15.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3P
_chemical_formula_sum   'Mg18 P6'
_cell_volume   461.76
_cell_formula_units_Z   6
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  0.07  0.84  1.0
  Mg  Mg1  1  0.0  0.71  0.1  1.0
  Mg  Mg2  1  0.0  0.71  0.95  1.0
  Mg  Mg3  1  0.39  0.54  0.52  1.0
  Mg  Mg4  1  0.41  0.85  0.27  1.0
  Mg  Mg5  1  0.41  0.85  0.42  1.0
  Mg  Mg6  1  0.45  0.57  0.84  1.0
  Mg  Mg7  1  0.47  0.25  0.1  1.0
  Mg  Mg8  1  0.47  0.25  0.95  1.0
  Mg  Mg9  1  0.48  0.85  0.27  1.0
  Mg  Mg10  1  0.48  0.85  0.42  1.0
  Mg  Mg11  1  0.5  0.54  0.52  1.0
  Mg  Mg12  1  0.53  0.25  0.1  1.0
  Mg  Mg13  1  0.53  0.25  0.95  1.0
  Mg  Mg14  1  0.55  0.57  0.84  1.0
  Mg  Mg15  1  0.95  0.03  0.52  1.0
  Mg  Mg16  1  0.95  0.39  0.27  1.0
  Mg  Mg17  1  0.95  0.39  0.42  1.0
  P  P18  1  0.0  0.0  0.52  1.0
  P  P19  1  0.0  0.0  0.84  1.0
  P  P20  1  0.0  0.4  0.04  1.0
  P  P21  1  0.0  0.4  0.64  1.0
  P  P22  1  0.95  0.7  0.32  1.0
  P  P23  1  0.95  0.7  0.72  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg P P P P P P
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg P P P P P P 0 18 o o o 0 12 o - o 0 21 - - o 1 2 o o o 1 12 + o o 1 21 o o o 3 19 + o o 3 6 o o o 3 22 + o o 4 5 o o o 4 6 - o o 4 22 o o o 6 20 o o o 6 9 o o o 6 8 + o o 7 8 o o o 9 20 o o o 10 11 o o o 12 14 - o o 12 18 o + o 12 23 o o + 12 15 o o + 13 14 o o o 15 23 o o o 16 17 o o o 18 21 - - o 19 22 o o o 21 22 + o o 