data_Ca2Mg2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg2Cu
_chemical_formula_sum   'Ca2 Mg2 Cu1'
_cell_volume   157.22
_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  0.53  0.0  0.51  1.0
  Ca  Ca1  1  0.53  0.0  0.75  1.0
  Mg  Mg3  1  0.53  0.86  0.63  1.0
  Mg  Mg4  1  0.53  0.14  0.63  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_Ca2Mg2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg2Cu
_chemical_formula_sum   'Ca2 Mg2 Cu1'
_cell_volume   157.22
_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  0.53  0.0  0.51  1.0
  Ca  Ca1  1  0.53  0.0  0.75  1.0
  Mg  Mg2  1  0.53  0.14  0.63  1.0
  Mg  Mg3  1  0.53  0.86  0.63  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0

Ca Ca Mg Mg Cu
Ca Ca Mg Mg Cu 0 3 o o o 0 2 o - o 1 3 o o o 1 2 o - o 1 4 + o + 1 4 o o + 2 4 + + + 3 4 o o + 