data_CaMgCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46
_cell_length_b   7.46
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu
_chemical_formula_sum   'Ca3 Mg3 Cu3'
_cell_volume   205.79
_cell_formula_units_Z   3
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  0.4  0.0  0.0  1.0
  Ca  Ca1  1  0.8  0.81  0.0  1.0
  Ca  Ca2  1  0.53  0.66  0.0  1.0
  Mg  Mg6  1  0.81  0.0  0.13  1.0
  Mg  Mg7  1  0.09  0.57  0.13  1.0
  Mg  Mg8  1  0.83  0.89  0.13  1.0
  Cu  Cu3  1  0.0  0.31  0.13  1.0
  Cu  Cu4  1  0.73  0.15  0.13  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0

data_CaMgCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   7.46
_cell_length_c   7.46
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu
_chemical_formula_sum   'Ca3 Mg3 Cu3'
_cell_volume   205.79
_cell_formula_units_Z   3
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  0.53  0.66  1.0
  Ca  Ca1  1  0.0  0.4  0.0  1.0
  Ca  Ca2  1  0.0  0.8  0.81  1.0
  Mg  Mg3  1  0.13  0.09  0.57  1.0
  Mg  Mg4  1  0.13  0.81  0.0  1.0
  Mg  Mg5  1  0.13  0.83  0.89  1.0
  Cu  Cu6  1  0.0  0.0  0.0  1.0
  Cu  Cu7  1  0.13  0.0  0.31  1.0
  Cu  Cu8  1  0.13  0.73  0.15  1.0

Ca Ca Ca Mg Mg Mg Cu Cu Cu
Ca Ca Ca Mg Mg Mg Cu Cu Cu 0 7 o o o 1 5 o o o 1 2 o o o 1 8 + + o 2 5 o o o 3 5 o - o 3 6 + o o 3 7 o o o 3 8 + o o 4 6 o o o 5 8 + + o 6 7 - o o 