data_MgNi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   144.35
_cell_angle_beta   131.18
_cell_angle_gamma   61.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Sb
_chemical_formula_sum   'Mg1 Ni2 Sb1'
_cell_volume   58.43
_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  0.63  1.0
  Ni  Ni1  1  0.57  0.0  0.02  1.0
  Ni  Ni2  1  0.0  0.0  0.21  1.0
  Sb  Sb3  1  0.57  0.0  0.33  1.0

data_MgNi2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.24
_cell_length_c   5.13
_cell_angle_alpha   114.41
_cell_angle_beta   107.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Sb
_chemical_formula_sum   'Mg1 Ni2 Sb1'
_cell_volume   58.43
_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  0.63  0.63  1.0
  Ni  Ni1  1  0.0  0.02  0.45  1.0
  Ni  Ni2  1  0.0  0.21  0.21  1.0
  Sb  Sb3  1  0.0  0.33  0.76  1.0

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