data_Mg2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.91
_cell_length_b   4.99
_cell_length_c   10.98
_cell_angle_alpha   64.45
_cell_angle_beta   27.04
_cell_angle_gamma   88.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ni3
_chemical_formula_sum   'Mg4 Ni6'
_cell_volume   108.67
_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  0.68  0.92  0.01  1.0
  Mg  Mg1  1  0.04  0.77  0.01  1.0
  Mg  Mg2  1  0.11  0.69  0.58  1.0
  Mg  Mg3  1  0.47  0.84  0.58  1.0
  Ni  Ni4  1  0.01  0.62  0.25  1.0
  Ni  Ni5  1  0.72  0.07  0.25  1.0
  Ni  Ni6  1  0.44  0.99  0.81  1.0
  Ni  Ni7  1  0.15  0.54  0.81  1.0
  Ni  Ni8  1  0.86  0.84  0.03  1.0
  Ni  Ni9  1  0.43  0.92  0.6  1.0

data_Mg2Ni3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.27
_cell_length_b   4.99
_cell_length_c   9.91
_cell_angle_alpha   88.51
_cell_angle_beta   83.42
_cell_angle_gamma   76.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ni3
_chemical_formula_sum   'Mg4 Ni6'
_cell_volume   108.67
_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  0.42  0.27  0.69  1.0
  Mg  Mg1  1  0.42  0.41  0.05  1.0
  Mg  Mg2  1  0.99  0.78  0.05  1.0
  Mg  Mg3  1  0.99  0.93  0.69  1.0
  Ni  Ni4  1  0.19  0.35  0.96  1.0
  Ni  Ni5  1  0.19  0.8  0.25  1.0
  Ni  Ni6  1  0.4  0.52  0.03  1.0
  Ni  Ni7  1  0.75  0.31  0.96  1.0
  Ni  Ni8  1  0.75  0.87  0.25  1.0
  Ni  Ni9  1  0.97  0.87  0.89  1.0

Mg Mg Mg Mg Ni Ni Ni Ni Ni Ni
Mg Mg Mg Mg Ni Ni Ni Ni Ni Ni 0 2 o o o 0 2 + + - 0 0 + + - 0 8 o o o 1 8 - o o 1 9 o o - 2 2 + + - 3 9 o o o 3 5 o + o 3 7 o o o 4 6 o o - 5 9 o - o 5 7 o - o 5 7 + o - 7 9 o o o 