data_Ca2Mg2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   149.15
_cell_angle_beta   99.79
_cell_angle_gamma   88.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg2Cu
_chemical_formula_sum   'Ca2 Mg2 Cu1'
_cell_volume   133.84
_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  0.74  0.65  1.0
  Ca  Ca1  1  0.72  0.44  0.0  1.0
  Mg  Mg3  1  0.72  0.0  0.19  1.0
  Mg  Mg4  1  0.0  0.18  0.46  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   3.45
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   80.21
_cell_angle_beta   74.58
_cell_angle_gamma   74.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg2Cu
_chemical_formula_sum   'Ca2 Mg2 Cu1'
_cell_volume   133.84
_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  0.28  0.72  0.44  1.0
  Ca  Ca1  1  0.65  -0.0  0.09  1.0
  Mg  Mg2  1  0.46  0.72  0.81  1.0
  Mg  Mg3  1  0.46  0.0  0.71  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0

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