data_MgNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   131.36
_cell_angle_beta   131.36
_cell_angle_gamma   71.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi3
_chemical_formula_sum   'Mg1 Ni3'
_cell_volume   48.58
_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
  Ni  Ni1  1  0.0  0.0  0.62  1.0
  Ni  Ni2  1  0.0  0.83  0.81  1.0
  Ni  Ni3  1  0.83  0.0  0.81  1.0

data_MgNi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   125.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgNi3
_chemical_formula_sum   'Mg2 Ni6'
_cell_volume   97.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.08  0.08  0.98  1.0
  Ni  Ni2  2  0.0  0.0  0.62  1.0

Mg Ni Ni Ni