data_Zr3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   4.92
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Si
_chemical_formula_sum   'Zr3 Si1'
_cell_volume   83.3
_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  0.81  0.46  0.06  1.0
  Zr  Zr2  1  0.09  0.0  0.66  1.0
  Zr  Zr3  1  0.37  0.46  0.26  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   3.18
_cell_length_b   4.92
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Si
_chemical_formula_sum   'Zr3 Si1'
_cell_volume   83.3
_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  0.09  0.0  0.66  1.0
  Zr  Zr1  1  0.37  0.46  0.26  1.0
  Zr  Zr2  1  0.81  0.46  0.06  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Zr Zr Zr Si
Zr Zr Zr Si 0 2 o o o 0 2 + o o 1 3 o o + 