data_Ca(MgZn2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   96.32
_cell_angle_beta   96.32
_cell_angle_gamma   141.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MgZn2)4
_chemical_formula_sum   'Ca1 Mg4 Zn8'
_cell_volume   240.48
_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  0.0  0.26  0.46  1.0
  Mg  Mg2  1  0.94  0.68  0.0  1.0
  Mg  Mg3  1  0.68  0.94  0.0  1.0
  Mg  Mg4  1  0.26  0.0  0.46  1.0
  Zn  Zn5  1  0.83  0.83  0.46  1.0
  Zn  Zn6  1  0.11  0.11  0.0  1.0
  Zn  Zn7  1  0.17  0.83  0.46  1.0
  Zn  Zn8  1  0.83  0.17  0.46  1.0
  Zn  Zn9  1  0.67  0.0  0.0  1.0
  Zn  Zn10  1  0.21  0.0  0.0  1.0
  Zn  Zn11  1  0.0  0.67  0.0  1.0
  Zn  Zn12  1  0.0  0.21  0.0  1.0

data_Ca(MgZn2)4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   13.99
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   109.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(MgZn2)4
_chemical_formula_sum   'Ca2 Mg8 Zn16'
_cell_volume   480.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.19  0.13  0.0  1.0
  Mg  Mg2  4  0.37  0.37  0.54  1.0
  Zn  Zn3  4  0.0  0.17  0.54  1.0
  Zn  Zn4  4  0.16  0.16  0.0  1.0
  Zn  Zn5  4  0.39  0.39  0.0  1.0
  Zn  Zn6  2  0.17  0.0  0.54  1.0
  Zn  Zn7  2  0.39  0.5  0.0  1.0

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