data_SrMgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.56
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMgCu2
_chemical_formula_sum   'Sr1 Mg1 Cu2'
_cell_volume   83.76
_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
  Sr  Sr3  1  0.0  0.0  0.41  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.72  0.78  0.57  1.0
  Cu  Cu1  1  0.72  0.78  0.25  1.0

data_SrMgCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.56
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMgCu2
_chemical_formula_sum   'Sr1 Mg1 Cu2'
_cell_volume   83.76
_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
  Sr  Sr0  1  0.0  0.0  0.41  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.72  0.78  0.25  1.0
  Cu  Cu3  1  0.72  0.78  0.57  1.0

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