data_Ca2Mg3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.65
_cell_length_b   13.65
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   165.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg3Cu2
_chemical_formula_sum   'Ca2 Mg3 Cu2'
_cell_volume   161.97
_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  0.76  0.06  0.7  1.0
  Ca  Ca1  1  0.76  0.94  0.7  1.0
  Mg  Mg4  1  0.76  0.9  0.7  1.0
  Mg  Mg5  1  0.76  0.1  0.7  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.76  0.38  0.0  1.0
  Cu  Cu3  1  0.76  0.62  0.0  1.0

data_Ca2Mg3Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   3.52
_cell_length_c   13.65
_cell_angle_alpha   97.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg3Cu2
_chemical_formula_sum   'Ca2 Mg3 Cu2'
_cell_volume   161.97
_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  0.7  0.06  0.82  1.0
  Ca  Ca1  1  0.7  0.94  0.7  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.7  0.1  0.86  1.0
  Mg  Mg4  1  0.7  0.9  0.66  1.0
  Cu  Cu5  1  0.0  0.62  0.38  1.0
  Cu  Cu6  1  0.0  0.38  0.13  1.0

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