data_CaMgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   4.33
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu2
_chemical_formula_sum   'Ca1 Mg1 Cu2'
_cell_volume   80.0
_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  0.17  0.42  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.91  0.17  0.0  1.0
  Cu  Cu2  1  0.91  0.0  0.42  1.0

data_CaMgCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.33
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu2
_chemical_formula_sum   'Ca1 Mg1 Cu2'
_cell_volume   80.0
_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  0.17  0.42  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.91  0.0  0.42  1.0
  Cu  Cu3  1  0.91  0.17  0.0  1.0

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