data_CaMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   55.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg6Ni
_chemical_formula_sum   'Ca1 Mg6 Ni1'
_cell_volume   185.81
_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
  Ca  Ca0  1  0.54  0.0  0.17  1.0
  Mg  Mg1  1  0.54  0.52  0.14  1.0
  Mg  Mg2  1  0.54  0.48  0.14  1.0
  Mg  Mg3  1  0.0  0.48  0.9  1.0
  Mg  Mg4  1  0.0  0.52  0.9  1.0
  Mg  Mg5  1  0.0  0.0  0.07  1.0
  Mg  Mg6  1  0.0  0.0  0.57  1.0
  Ni  Ni7  1  0.54  0.0  0.49  1.0

data_CaMg6Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   6.17
_cell_length_c   6.68
_cell_angle_alpha   117.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg6Ni
_chemical_formula_sum   'Ca1 Mg6 Ni1'
_cell_volume   185.81
_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
  Ca  Ca0  1  0.46  0.17  0.17  1.0
  Mg  Mg1  1  -0.0  0.9  0.42  1.0
  Mg  Mg2  1  0.0  0.07  0.07  1.0
  Mg  Mg3  1  0.0  0.57  0.57  1.0
  Mg  Mg4  1  0.0  0.9  0.38  1.0
  Mg  Mg5  1  0.46  0.14  0.66  1.0
  Mg  Mg6  1  0.46  0.14  0.62  1.0
  Ni  Ni7  1  0.46  0.49  0.49  1.0

Ca Mg Mg Mg Mg Mg Mg Ni