data_Zr3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   116.69
_cell_angle_beta   116.69
_cell_angle_gamma   116.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Si
_chemical_formula_sum   'Zr3 Si1'
_cell_volume   81.71
_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  0.61  0.62  0.03  1.0
  Zr  Zr2  1  0.39  0.62  0.03  1.0
  Zr  Zr3  1  0.0  0.76  0.03  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_Zr3Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   116.69
_cell_angle_beta   100.61
_cell_angle_gamma   100.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Si
_chemical_formula_sum   'Zr3 Si1'
_cell_volume   81.71
_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  0.03  0.03  0.27  1.0
  Zr  Zr1  1  0.03  0.42  0.41  1.0
  Zr  Zr2  1  0.03  0.64  0.41  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Zr Zr Zr Si