data_SrMg2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   33.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Cu
_chemical_formula_sum   'Sr1 Mg2 Cu1'
_cell_volume   107.11
_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  0.24  0.0  0.12  1.0
  Mg  Mg1  1  0.24  0.0  0.28  1.0
  Mg  Mg2  1  0.0  0.0  0.83  1.0
  Cu  Cu0  1  0.0  0.0  0.89  1.0

data_SrMg2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.47
_cell_length_c   6.57
_cell_angle_alpha   90.0
_cell_angle_beta   106.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg2Cu
_chemical_formula_sum   'Sr1 Mg2 Cu1'
_cell_volume   107.11
_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  0.88  0.24  0.88  1.0
  Mg  Mg1  1  0.17  0.0  0.17  1.0
  Mg  Mg2  1  0.72  0.24  0.72  1.0
  Cu  Cu3  1  0.11  0.0  0.11  1.0

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