data_MgNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   151.44
_cell_angle_beta   151.44
_cell_angle_gamma   40.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2
_chemical_formula_sum   'Mg2 Ni4'
_cell_volume   90.85
_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  0.81  0.45  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.81  0.0  0.56  1.0
  Ni  Ni3  1  0.0  0.0  0.78  1.0
  Ni  Ni4  1  0.81  0.0  0.33  1.0
  Ni  Ni5  1  0.0  0.0  0.01  1.0

data_MgNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   7.36
_cell_angle_alpha   104.28
_cell_angle_beta   104.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2
_chemical_formula_sum   'Mg2 Ni4'
_cell_volume   90.85
_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  0.0  1.0
  Mg  Mg1  1  0.37  0.81  0.37  1.0
  Ni  Ni2  1  0.22  0.0  0.22  1.0
  Ni  Ni3  1  0.44  0.0  0.25  1.0
  Ni  Ni4  1  0.67  0.0  0.48  1.0
  Ni  Ni5  1  0.99  0.0  0.99  1.0

Mg Mg Ni Ni Ni Ni
Mg Mg Ni Ni Ni Ni 0 4 - + o 0 3 o + o 0 2 - + o 1 5 o o o 2 3 + o o 