data_Mg3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.08
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   96.68
_cell_angle_beta   96.68
_cell_angle_gamma   140.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ni5
_chemical_formula_sum   'Mg6 Ni10'
_cell_volume   213.53
_cell_formula_units_Z   2
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  0.62  1.0
  Mg  Mg1  1  0.0  0.0  0.21  1.0
  Mg  Mg2  1  0.7  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.7  0.41  1.0
  Mg  Mg4  1  0.4  0.7  0.0  1.0
  Mg  Mg5  1  0.3  0.0  0.41  1.0
  Ni  Ni6  1  0.7  0.0  0.21  1.0
  Ni  Ni7  1  0.0  0.7  0.21  1.0
  Ni  Ni8  1  0.61  0.06  0.0  1.0
  Ni  Ni9  1  0.09  0.64  0.41  1.0
  Ni  Ni10  1  0.61  0.35  0.41  1.0
  Ni  Ni11  1  0.09  0.36  0.0  1.0
  Ni  Ni12  1  0.36  0.31  0.0  1.0
  Ni  Ni13  1  0.35  0.39  0.41  1.0
  Ni  Ni14  1  0.35  0.61  0.0  1.0
  Ni  Ni15  1  0.36  0.09  0.41  1.0

data_Mg3Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.83
_cell_length_b   7.08
_cell_length_c   7.08
_cell_angle_alpha   83.32
_cell_angle_beta   70.06
_cell_angle_gamma   70.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ni5
_chemical_formula_sum   'Mg6 Ni10'
_cell_volume   213.53
_cell_formula_units_Z   2
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  0.38  1.0
  Mg  Mg1  1  0.0  0.0  0.79  1.0
  Mg  Mg2  1  0.0  0.3  0.59  1.0
  Mg  Mg3  1  0.0  0.7  -0.0  1.0
  Mg  Mg4  1  0.7  0.3  0.59  1.0
  Mg  Mg5  1  0.7  0.7  -0.0  1.0
  Ni  Ni6  1  0.0  0.7  0.79  1.0
  Ni  Ni7  1  0.06  0.55  -0.0  1.0
  Ni  Ni8  1  0.09  0.26  0.59  1.0
  Ni  Ni9  1  0.31  0.04  -0.0  1.0
  Ni  Ni10  1  0.35  0.26  0.59  1.0
  Ni  Ni11  1  0.36  0.74  -0.0  1.0
  Ni  Ni12  1  0.39  0.96  0.59  1.0
  Ni  Ni13  1  0.61  0.74  -0.0  1.0
  Ni  Ni14  1  0.64  0.45  0.59  1.0
  Ni  Ni15  1  0.7  0.3  0.79  1.0

Mg Mg Mg Mg Mg Mg Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Mg Mg Mg Mg Mg Mg Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 13 - - o 0 13 o o o 0 11 o o + 0 3 o - o 0 10 - - o 0 15 o o o 0 5 o o o 0 1 o o o 0 12 o o + 1 2 - o o 1 6 - o o 1 7 o - o 1 15 o o o 1 13 o o o 1 5 o o o 1 12 o o o 2 8 o o o 2 6 o o o 3 9 o o o 3 7 o o o 4 14 o o o 4 6 o + o 4 12 o o o 5 15 o o o 5 7 o - o 6 8 o o o 7 9 o o o 10 15 o o o 10 13 o o o 11 14 o o o 11 12 o o o 12 14 o o o 13 15 o o o 