data_MgCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.76
_cell_angle_alpha   98.64
_cell_angle_beta   98.64
_cell_angle_gamma   37.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Si
_chemical_formula_sum   'Mg1 Cu2 Si1'
_cell_volume   56.08
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.49  0.0  0.43  1.0
  Cu  Cu1  1  0.1  0.0  0.28  1.0
  Si  Si3  1  0.79  0.0  0.35  1.0

data_MgCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.41
_cell_length_c   4.76
_cell_angle_alpha   98.64
_cell_angle_beta   90.0
_cell_angle_gamma   108.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Si
_chemical_formula_sum   'Mg1 Cu2 Si1'
_cell_volume   56.08
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.21  0.65  1.0
  Cu  Cu2  1  0.0  0.51  0.57  1.0
  Cu  Cu3  1  0.0  0.9  0.72  1.0

Mg Cu Cu Si