data_CaMg3Cu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   130.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg3Cu2
_chemical_formula_sum   'Ca2 Mg6 Cu4'
_cell_volume   296.92
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.84  1.0
  Mg  Mg6  1  1.0  0.4  0.42  1.0
  Mg  Mg7  1  0.35  0.4  0.42  1.0
  Mg  Mg8  1  0.67  0.88  0.42  1.0
  Mg  Mg9  1  0.35  0.6  0.26  1.0
  Mg  Mg10  1  1.0  0.6  0.26  1.0
  Mg  Mg11  1  0.67  0.12  0.26  1.0
  Cu  Cu2  1  0.67  0.78  0.47  1.0
  Cu  Cu3  1  0.67  0.22  0.63  1.0
  Cu  Cu4  1  0.67  0.22  0.21  1.0
  Cu  Cu5  1  0.67  0.78  0.05  1.0

data_CaMg3Cu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   6.33
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg3Cu2
_chemical_formula_sum   'Ca2 Mg6 Cu4'
_cell_volume   296.92
_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  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.84  1.0
  Mg  Mg2  1  0.12  0.79  0.42  1.0
  Mg  Mg3  1  0.4  0.39  0.26  1.0
  Mg  Mg4  1  0.4  0.74  0.26  1.0
  Mg  Mg5  1  0.6  0.6  0.42  1.0
  Mg  Mg6  1  0.6  0.95  0.42  1.0
  Mg  Mg7  1  0.88  0.55  0.26  1.0
  Cu  Cu8  1  0.22  0.89  0.05  1.0
  Cu  Cu9  1  0.22  0.89  0.47  1.0
  Cu  Cu10  1  0.78  0.46  0.21  1.0
  Cu  Cu11  1  0.78  0.46  0.63  1.0

Ca Ca Mg Mg Mg Mg Mg Mg Cu Cu Cu Cu