data_Ca2MgZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgZn
_chemical_formula_sum   'Ca4 Mg2 Zn2'
_cell_volume   259.72
_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  0.58  0.49  0.99  1.0
  Ca  Ca1  1  0.0  0.98  0.63  1.0
  Ca  Ca2  1  0.0  0.98  0.27  1.0
  Ca  Ca3  1  0.58  0.49  0.64  1.0
  Mg  Mg4  1  0.58  0.49  0.45  1.0
  Mg  Mg5  1  0.0  0.98  0.82  1.0
  Zn  Zn6  1  0.0  0.0  0.63  1.0
  Zn  Zn7  1  0.0  0.0  0.0  1.0

data_Ca2MgZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgZn
_chemical_formula_sum   'Ca4 Mg2 Zn2'
_cell_volume   259.72
_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  0.98  0.27  1.0
  Ca  Ca1  1  -0.0  0.98  0.63  1.0
  Ca  Ca2  1  0.58  0.49  0.64  1.0
  Ca  Ca3  1  0.58  0.49  0.99  1.0
  Mg  Mg4  1  -0.0  0.98  0.82  1.0
  Mg  Mg5  1  0.58  0.49  0.45  1.0
  Zn  Zn6  1  0.0  0.0  0.0  1.0
  Zn  Zn7  1  0.0  0.0  0.63  1.0

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