data_Ca3Mg3Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.3
_cell_length_b   9.3
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mg3Zn
_chemical_formula_sum   'Ca6 Mg6 Zn2'
_cell_volume   397.85
_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  0.82  0.77  0.33  1.0
  Ca  Ca1  1  0.72  0.93  0.33  1.0
  Ca  Ca2  1  0.41  0.36  0.33  1.0
  Ca  Ca3  1  0.83  0.29  0.98  1.0
  Ca  Ca4  1  0.93  0.13  0.98  1.0
  Ca  Ca5  1  0.24  0.7  0.98  1.0
  Mg  Mg6  1  0.61  0.67  0.33  1.0
  Mg  Mg7  1  0.57  0.78  0.33  1.0
  Mg  Mg8  1  0.82  0.66  0.33  1.0
  Mg  Mg9  1  0.05  0.38  0.98  1.0
  Mg  Mg10  1  0.08  0.28  0.98  1.0
  Mg  Mg11  1  0.83  0.4  0.98  1.0
  Zn  Zn12  1  0.0  0.37  0.33  1.0
  Zn  Zn13  1  0.65  0.69  0.98  1.0

data_Ca3Mg3Zn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.31
_cell_length_b   9.3
_cell_length_c   9.3
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3Mg3Zn
_chemical_formula_sum   'Ca6 Mg6 Zn2'
_cell_volume   397.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.17  0.08  0.33  1.0
  Ca  Ca1  2  0.17  0.4  0.9  1.0
  Ca  Ca2  2  0.17  0.5  0.74  1.0
  Mg  Mg3  2  0.17  0.24  0.75  1.0
  Mg  Mg4  2  0.17  0.28  0.64  1.0
  Mg  Mg5  2  0.17  0.5  0.63  1.0
  Zn  Zn6  2  0.17  0.67  0.34  1.0

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