data_CaMg2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   50.16
_cell_angle_beta   50.16
_cell_angle_gamma   50.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Cu3
_chemical_formula_sum   'Ca1 Mg2 Cu3'
_cell_volume   116.34
_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  Mg4  1  0.0  0.0  0.22  1.0
  Mg  Mg5  1  0.0  0.0  0.44  1.0
  Cu  Cu1  1  0.0  0.54  0.61  1.0
  Cu  Cu2  1  0.27  0.73  0.61  1.0
  Cu  Cu3  1  0.73  0.73  0.61  1.0

data_CaMg2Cu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.98
_cell_angle_alpha   64.92
_cell_angle_beta   64.92
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Cu3
_chemical_formula_sum   'Ca1 Mg2 Cu3'
_cell_volume   116.34
_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  Mg1  1  0.0  0.56  0.44  1.0
  Mg  Mg2  1  0.0  0.78  0.22  1.0
  Cu  Cu3  1  0.27  0.39  0.61  1.0
  Cu  Cu4  1  0.27  0.39  0.07  1.0
  Cu  Cu5  1  0.46  0.39  0.14  1.0

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