data_CaMgCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   8.97
_cell_angle_alpha   159.11
_cell_angle_beta   147.26
_cell_angle_gamma   39.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu
_chemical_formula_sum   'Ca2 Mg2 Cu2'
_cell_volume   138.76
_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  0.63  0.0  0.8  1.0
  Ca  Ca1  1  0.0  0.53  0.65  1.0
  Mg  Mg4  1  0.0  0.0  0.27  1.0
  Mg  Mg5  1  0.0  0.0  0.62  1.0
  Cu  Cu2  1  0.63  0.0  0.22  1.0
  Cu  Cu3  1  0.0  0.53  0.23  1.0

data_CaMgCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.05
_cell_length_c   8.97
_cell_angle_alpha   106.37
_cell_angle_beta   100.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu
_chemical_formula_sum   'Ca2 Mg2 Cu2'
_cell_volume   138.76
_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  0.35  0.88  0.88  1.0
  Ca  Ca1  1  0.83  0.2  0.83  1.0
  Mg  Mg2  1  0.38  0.38  0.38  1.0
  Mg  Mg3  1  0.73  0.73  0.73  1.0
  Cu  Cu4  1  0.41  0.78  0.41  1.0
  Cu  Cu5  1  0.77  0.3  0.3  1.0

Ca Ca Mg Mg Cu Cu