data_Mg3(Ni10P3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3(Ni10P3)2
_chemical_formula_sum   'Mg3 Ni20 P6'
_cell_volume   340.07
_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  0.0  1.0
  Mg  Mg1  1  0.31  0.31  0.31  1.0
  Mg  Mg2  1  0.77  0.77  0.77  1.0
  Ni  Ni3  1  0.82  0.26  0.26  1.0
  Ni  Ni4  1  0.26  0.26  0.82  1.0
  Ni  Ni5  1  0.26  0.82  0.26  1.0
  Ni  Ni6  1  0.82  0.82  0.82  1.0
  Ni  Ni7  1  0.82  0.82  0.26  1.0
  Ni  Ni8  1  0.26  0.82  0.82  1.0
  Ni  Ni9  1  0.82  0.26  0.82  1.0
  Ni  Ni10  1  0.26  0.26  0.26  1.0
  Ni  Ni11  1  0.0  0.93  0.93  1.0
  Ni  Ni12  1  0.54  0.93  0.61  1.0
  Ni  Ni13  1  0.54  0.61  0.93  1.0
  Ni  Ni14  1  0.0  0.61  0.61  1.0
  Ni  Ni15  1  0.61  0.93  0.54  1.0
  Ni  Ni16  1  0.61  0.61  0.0  1.0
  Ni  Ni17  1  0.93  0.93  0.0  1.0
  Ni  Ni18  1  0.93  0.61  0.54  1.0
  Ni  Ni19  1  0.61  0.54  0.93  1.0
  Ni  Ni20  1  0.93  0.0  0.93  1.0
  Ni  Ni21  1  0.61  0.0  0.61  1.0
  Ni  Ni22  1  0.93  0.54  0.61  1.0
  P  P23  1  0.15  0.54  0.54  1.0
  P  P24  1  0.93  0.54  0.54  1.0
  P  P25  1  0.54  0.54  0.93  1.0
  P  P26  1  0.54  0.54  0.15  1.0
  P  P27  1  0.54  0.93  0.54  1.0
  P  P28  1  0.54  0.15  0.54  1.0

data_Mg3(Ni10P3)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   19.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg3(Ni10P3)2
_chemical_formula_sum   'Mg9 Ni60 P18'
_cell_volume   1020.22
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Mg  Mg1  3  0.0  0.0  0.23  1.0
  Mg  Mg2  3  0.0  0.0  0.69  1.0
  Ni  Ni3  18  0.09  0.24  0.31  1.0
  Ni  Ni4  9  0.02  0.04  0.04  1.0
  Ni  Ni5  9  0.04  0.52  0.7  1.0
  Ni  Ni6  9  0.07  0.54  0.93  1.0
  Ni  Ni7  9  0.19  0.81  0.55  1.0
  Ni  Ni8  3  0.0  0.0  0.18  1.0
  Ni  Ni9  3  0.0  0.0  0.74  1.0
  P  P10  9  0.07  0.54  1.0  1.0
  P  P11  9  0.2  0.41  0.26  1.0

Mg Mg Mg Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni P P P P P P
Mg Mg Mg Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni P P P P P P 0 11 o - - 0 17 - - o 0 20 - o - 0 3 - o o 0 4 o o - 0 5 o - o 0 7 - - o 0 8 o - - 0 9 - o - 1 10 o o o 2 6 o o o 3 28 o o o 3 21 o o o 3 26 o o o 3 16 o o o 4 23 o o o 4 14 o o o 4 28 o o o 4 21 o o o 5 23 o o o 5 14 o o o 5 26 o o o 5 16 o o o 7 15 o o o 7 18 o o o 7 11 + o - 7 20 o + - 7 17 o o o 8 11 o o o 8 20 - + o 8 17 - o + 8 13 o o o 8 12 o o o 9 19 o o o 9 11 + - o 9 20 o o o 9 17 o - + 9 22 o o o 11 20 - + o 11 17 - o + 12 27 o o o 12 15 o o o 12 21 o + o 13 25 o o o 13 19 o o o 13 16 o o + 14 22 - o o 14 18 - o o 14 23 o o o 15 27 o o o 15 21 o + o 16 19 o o - 16 26 o o o 17 20 o + - 18 24 o o o 18 22 o o o 19 25 o o o 21 28 o o o 22 24 o o o 