data_BaMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   45.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Ni
_chemical_formula_sum   'Ba1 Mg6 Ni1'
_cell_volume   207.6
_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
  Ba  Ba0  1  0.49  0.0  0.98  1.0
  Mg  Mg1  1  0.49  0.55  0.29  1.0
  Mg  Mg2  1  0.49  0.45  0.29  1.0
  Mg  Mg3  1  0.0  0.45  0.16  1.0
  Mg  Mg4  1  0.0  0.55  0.16  1.0
  Mg  Mg5  1  0.0  0.0  0.15  1.0
  Mg  Mg6  1  0.0  0.0  0.4  1.0
  Ni  Ni7  1  0.49  0.0  0.3  1.0

data_BaMg6Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   5.88
_cell_length_c   7.68
_cell_angle_alpha   112.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Ni
_chemical_formula_sum   'Ba1 Mg6 Ni1'
_cell_volume   207.6
_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
  Ba  Ba0  1  0.51  0.98  0.98  1.0
  Mg  Mg1  1  -0.0  0.16  0.7  1.0
  Mg  Mg2  1  0.0  0.15  0.15  1.0
  Mg  Mg3  1  0.0  0.4  0.4  1.0
  Mg  Mg4  1  0.0  0.16  0.61  1.0
  Mg  Mg5  1  0.51  0.29  0.85  1.0
  Mg  Mg6  1  0.51  0.29  0.74  1.0
  Ni  Ni7  1  0.51  0.3  0.3  1.0

Ba Mg Mg Mg Mg Mg Mg Ni