data_Ca2Mg2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg2Cu
_chemical_formula_sum   'Ca4 Mg4 Cu2'
_cell_volume   307.59
_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  0.41  0.0  1.0
  Ca  Ca1  1  0.09  0.25  0.0  1.0
  Ca  Ca2  1  0.25  0.58  0.0  1.0
  Ca  Ca3  1  0.41  0.09  0.0  1.0
  Mg  Mg6  1  0.12  0.95  0.62  1.0
  Mg  Mg7  1  0.55  0.72  0.62  1.0
  Mg  Mg8  1  0.72  0.12  0.62  1.0
  Mg  Mg9  1  0.95  0.55  0.62  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.83  0.83  0.0  1.0

data_Ca2Mg2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.24
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg2Cu
_chemical_formula_sum   'Ca4 Mg4 Cu2'
_cell_volume   307.59
_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  0.41  0.09  1.0
  Ca  Ca1  1  -0.0  0.58  0.41  1.0
  Ca  Ca2  1  -0.0  0.09  0.25  1.0
  Ca  Ca3  1  -0.0  0.25  0.58  1.0
  Mg  Mg4  1  0.62  0.12  0.95  1.0
  Mg  Mg5  1  0.62  0.55  0.72  1.0
  Mg  Mg6  1  0.62  0.72  0.12  1.0
  Mg  Mg7  1  0.62  0.95  0.55  1.0
  Cu  Cu8  1  -0.0  0.83  0.83  1.0
  Cu  Cu9  1  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Mg Mg Mg Mg Cu Cu
Ca Ca Ca Ca Mg Mg Mg Mg Cu Cu 0 3 o o o 0 5 o o - 0 2 o o o 0 6 o o - 0 7 o o - 1 8 o o o 1 2 o o o 1 3 o o o 1 6 - o - 1 7 - o - 2 7 - o - 2 5 o o - 3 4 o - - 3 8 o o o 3 6 o o - 3 5 o - - 4 8 o + + 4 5 o o o 4 6 - + o 4 7 - o o 5 7 o o o 5 6 o + o 5 9 o o + 6 8 + o + 6 9 o - + 6 7 o o o 7 9 o o + 8 9 - - o 