data_Mg2Cu3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cu3Si
_chemical_formula_sum   'Mg4 Cu6 Si2'
_cell_volume   171.93
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.0  0.9  0.48  1.0
  Mg  Mg1  1  0.51  0.45  0.41  1.0
  Mg  Mg2  1  0.51  0.45  0.39  1.0
  Mg  Mg3  1  0.0  0.9  0.46  1.0
  Cu  Cu6  1  0.0  0.47  0.9  1.0
  Cu  Cu7  1  0.75  0.73  0.97  1.0
  Cu  Cu8  1  0.27  0.73  0.97  1.0
  Cu  Cu9  1  0.24  0.62  0.9  1.0
  Cu  Cu10  1  0.76  0.62  0.9  1.0
  Cu  Cu11  1  0.51  0.88  0.97  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Si  Si5  1  0.0  0.0  0.94  1.0

data_Mg2Cu3Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Cu3Si
_chemical_formula_sum   'Mg4 Cu6 Si2'
_cell_volume   171.93
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.0  0.9  0.46  1.0
  Mg  Mg1  1  0.0  0.9  0.48  1.0
  Mg  Mg2  1  0.51  0.45  0.39  1.0
  Mg  Mg3  1  0.51  0.45  0.41  1.0
  Si  Si4  1  0.0  0.0  0.0  1.0
  Si  Si5  1  0.0  0.0  0.94  1.0
  Cu  Cu6  1  0.0  0.47  0.9  1.0
  Cu  Cu7  1  0.24  0.62  0.9  1.0
  Cu  Cu8  1  0.27  0.73  0.97  1.0
  Cu  Cu9  1  0.51  0.88  0.97  1.0
  Cu  Cu10  1  0.75  0.73  0.97  1.0
  Cu  Cu11  1  0.76  0.62  0.9  1.0

Mg Mg Mg Mg Cu Cu Cu Cu Cu Cu Si Si
Mg Mg Mg Mg Cu Cu Cu Cu Cu Cu Si Si 0 3 o o o 1 2 o o o 4 7 o o o 5 8 o o o 6 7 o o o 6 9 o o o 10 11 o o - 