data_Ca2Mg4Zn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   7.78
_cell_angle_alpha   105.09
_cell_angle_beta   105.09
_cell_angle_gamma   27.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg4Zn3
_chemical_formula_sum   'Ca2 Mg4 Zn3'
_cell_volume   210.26
_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  0.3  0.0  0.25  1.0
  Ca  Ca1  1  0.88  0.0  0.25  1.0
  Mg  Mg2  1  0.73  0.0  0.54  1.0
  Mg  Mg3  1  0.44  0.0  0.95  1.0
  Mg  Mg4  1  0.66  0.0  0.54  1.0
  Mg  Mg5  1  0.52  0.0  0.95  1.0
  Zn  Zn6  1  0.51  0.0  0.74  1.0
  Zn  Zn7  1  0.67  0.0  0.75  1.0
  Zn  Zn8  1  0.0  0.0  0.0  1.0

data_Ca2Mg4Zn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   7.78
_cell_length_c   7.85
_cell_angle_alpha   105.09
_cell_angle_beta   103.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg4Zn3
_chemical_formula_sum   'Ca2 Mg4 Zn3'
_cell_volume   210.26
_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  0.0  0.25  0.3  1.0
  Ca  Ca1  1  0.0  0.25  0.88  1.0
  Mg  Mg2  1  0.0  0.54  0.66  1.0
  Mg  Mg3  1  0.0  0.54  0.73  1.0
  Mg  Mg4  1  0.0  0.95  0.44  1.0
  Mg  Mg5  1  0.0  0.95  0.52  1.0
  Zn  Zn6  1  0.0  0.0  0.0  1.0
  Zn  Zn7  1  0.0  0.74  0.51  1.0
  Zn  Zn8  1  0.0  0.75  0.67  1.0

Ca Ca Mg Mg Mg Mg Zn Zn Zn
Ca Ca Mg Mg Mg Mg Zn Zn Zn 0 8 o o o 0 1 - o o 0 5 o o - 0 3 o o - 0 4 o o o 1 2 o o o 1 8 + o o 2 4 o o o 3 5 o o o 6 7 o o o 7 8 + o + 