data_ZrCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   2.74
_cell_angle_alpha   103.09
_cell_angle_beta   103.09
_cell_angle_gamma   120.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Si
_chemical_formula_sum   'Zr1 Cu2 Si1'
_cell_volume   62.83
_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
  Zr  Zr3  1  0.72  0.0  0.0  1.0
  Cu  Cu0  1  0.74  0.63  0.22  1.0
  Cu  Cu1  1  0.74  0.37  0.22  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_ZrCu2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.86
_cell_length_c   5.46
_cell_angle_alpha   115.53
_cell_angle_beta   103.09
_cell_angle_gamma   93.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCu2Si
_chemical_formula_sum   'Zr1 Cu2 Si1'
_cell_volume   62.83
_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
  Zr  Zr0  1  0.0  0.0  0.72  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.59  0.37  0.1  1.0
  Cu  Cu3  1  0.85  0.63  0.37  1.0

Zr Cu Cu Si