data_Ca(MgZn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MgZn)6
_chemical_formula_sum   'Ca1 Mg6 Zn6'
_cell_volume   269.02
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.46  0.53  0.29  1.0
  Mg  Mg2  1  0.92  0.0  0.29  1.0
  Mg  Mg3  1  0.54  0.53  0.29  1.0
  Mg  Mg4  1  0.92  0.0  0.83  1.0
  Mg  Mg5  1  0.46  0.53  0.83  1.0
  Mg  Mg6  1  0.54  0.53  0.83  1.0
  Zn  Zn7  1  0.0  0.0  0.24  1.0
  Zn  Zn8  1  0.0  0.0  0.88  1.0
  Zn  Zn9  1  0.0  0.37  0.0  1.0
  Zn  Zn10  1  0.92  0.68  0.0  1.0
  Zn  Zn11  1  0.0  0.37  0.56  1.0
  Zn  Zn12  1  0.92  0.68  0.56  1.0

data_Ca(MgZn)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MgZn)6
_chemical_formula_sum   'Ca1 Mg6 Zn6'
_cell_volume   269.02
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.46  0.53  0.29  1.0
  Mg  Mg2  1  0.46  0.53  0.83  1.0
  Mg  Mg3  1  0.54  0.53  0.29  1.0
  Mg  Mg4  1  0.54  0.53  0.83  1.0
  Mg  Mg5  1  0.92  0.0  0.29  1.0
  Mg  Mg6  1  0.92  0.0  0.83  1.0
  Zn  Zn7  1  -0.0  0.37  -0.0  1.0
  Zn  Zn8  1  -0.0  0.37  0.56  1.0
  Zn  Zn9  1  0.0  0.0  0.24  1.0
  Zn  Zn10  1  0.0  0.0  0.88  1.0
  Zn  Zn11  1  0.92  0.68  0.0  1.0
  Zn  Zn12  1  0.92  0.68  0.56  1.0

Ca Mg Mg Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn
Ca Mg Mg Mg Mg Mg Mg Zn Zn Zn Zn Zn Zn 0 8 o o - 0 9 o o o 0 10 - - o 1 3 o o o 2 7 + o o 4 8 + o o 4 9 + o + 5 6 o o o 8 9 o o + 8 10 - - + 9 10 - o o 11 12 - o o 