data_CaMg4Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75
_cell_length_b   4.25
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg4Zn
_chemical_formula_sum   'Ca2 Mg8 Zn2'
_cell_volume   290.44
_cell_formula_units_Z   2
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  0.19  0.0  0.72  1.0
  Ca  Ca1  1  0.57  0.0  0.08  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.38  0.0  0.0  1.0
  Mg  Mg4  1  0.19  0.12  0.41  1.0
  Mg  Mg5  1  0.57  0.12  0.39  1.0
  Mg  Mg6  1  0.51  0.12  0.39  1.0
  Mg  Mg7  1  0.87  0.12  0.39  1.0
  Mg  Mg8  1  0.24  0.12  0.42  1.0
  Mg  Mg9  1  0.89  0.12  0.42  1.0
  Zn  Zn10  1  0.19  0.0  0.63  1.0
  Zn  Zn11  1  0.57  0.0  0.18  1.0

data_CaMg4Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   7.81
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg4Zn
_chemical_formula_sum   'Ca2 Mg8 Zn2'
_cell_volume   290.44
_cell_formula_units_Z   2
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  0.0  0.08  0.57  1.0
  Ca  Ca1  1  0.0  0.72  0.19  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.38  1.0
  Mg  Mg4  1  0.12  0.39  0.51  1.0
  Mg  Mg5  1  0.12  0.39  0.87  1.0
  Mg  Mg6  1  0.12  0.39  0.57  1.0
  Mg  Mg7  1  0.12  0.41  0.19  1.0
  Mg  Mg8  1  0.12  0.42  0.24  1.0
  Mg  Mg9  1  0.12  0.42  0.89  1.0
  Zn  Zn10  1  0.0  0.18  0.57  1.0
  Zn  Zn11  1  0.0  0.63  0.19  1.0

Ca Ca Mg Mg Mg Mg Mg Mg Mg Mg Zn Zn