data_Zr4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   151.39
_cell_angle_beta   151.39
_cell_angle_gamma   40.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Si
_chemical_formula_sum   'Zr4 Si1'
_cell_volume   113.46
_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  Zr1  1  0.96  0.0  0.71  1.0
  Zr  Zr2  1  0.0  0.96  0.71  1.0
  Zr  Zr3  1  0.0  0.0  0.65  1.0
  Zr  Zr4  1  0.0  0.0  0.18  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_Zr4Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   110.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr4Si
_chemical_formula_sum   'Zr8 Si2'
_cell_volume   226.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.23  0.48  0.75  1.0
  Zr  Zr1  2  0.15  0.5  0.65  1.0
  Zr  Zr2  2  0.18  0.0  0.18  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Si