data_MgNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   144.95
_cell_angle_beta   129.43
_cell_angle_gamma   63.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi3
_chemical_formula_sum   'Mg1 Ni3'
_cell_volume   49.02
_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  0.06  0.96  1.0
  Ni  Ni2  1  0.45  0.0  0.15  1.0
  Ni  Ni3  1  0.0  0.0  0.11  1.0

data_MgNi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.11
_cell_length_c   4.82
_cell_angle_alpha   115.29
_cell_angle_beta   107.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi3
_chemical_formula_sum   'Mg1 Ni3'
_cell_volume   49.02
_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  0.11  0.11  1.0
  Ni  Ni2  1  0.0  0.15  0.7  1.0
  Ni  Ni3  1  0.94  0.9  0.9  1.0

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