data_Ca(MgCu2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.76
_cell_angle_alpha   99.62
_cell_angle_beta   99.62
_cell_angle_gamma   131.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(MgCu2)4
_chemical_formula_sum   'Ca1 Mg4 Cu8'
_cell_volume   209.98
_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  0.0  0.0  1.0
  Mg  Mg9  1  0.82  0.18  0.38  1.0
  Mg  Mg10  1  0.18  0.82  0.38  1.0
  Mg  Mg11  1  0.18  0.18  0.62  1.0
  Mg  Mg12  1  0.18  0.18  0.38  1.0
  Cu  Cu1  1  0.0  0.14  0.0  1.0
  Cu  Cu2  1  0.0  0.58  0.0  1.0
  Cu  Cu3  1  0.58  0.0  0.0  1.0
  Cu  Cu4  1  0.14  0.0  0.0  1.0
  Cu  Cu5  1  0.36  0.48  0.0  1.0
  Cu  Cu6  1  0.0  0.88  0.76  1.0
  Cu  Cu7  1  0.88  0.0  0.76  1.0
  Cu  Cu8  1  0.48  0.36  0.0  1.0

data_Ca(MgCu2)4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   12.33
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(MgCu2)4
_chemical_formula_sum   'Ca2 Mg8 Cu16'
_cell_volume   419.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mg  Mg1  4  0.0  0.18  0.62  1.0
  Mg  Mg2  2  0.32  0.5  0.38  1.0
  Mg  Mg3  2  0.32  0.5  0.62  1.0
  Cu  Cu4  4  0.06  0.06  0.24  1.0
  Cu  Cu5  4  0.08  0.44  0.0  1.0
  Cu  Cu6  4  0.21  0.21  0.0  1.0
  Cu  Cu7  4  0.43  0.43  0.0  1.0

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