data_Zr3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Si4
_chemical_formula_sum   'Zr3 Si4'
_cell_volume   133.2
_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  Zr4  1  0.44  0.49  0.32  1.0
  Zr  Zr5  1  0.88  0.0  0.32  1.0
  Zr  Zr6  1  0.56  0.49  0.32  1.0
  Si  Si0  1  0.0  0.0  0.46  1.0
  Si  Si1  1  0.0  0.0  0.18  1.0
  Si  Si2  1  0.0  0.33  0.0  1.0
  Si  Si3  1  0.88  0.66  0.0  1.0

data_Zr3Si4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Si4
_chemical_formula_sum   'Zr3 Si4'
_cell_volume   133.2
_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  0.32  0.44  0.49  1.0
  Zr  Zr1  1  0.32  0.56  0.49  1.0
  Zr  Zr2  1  0.32  0.88  0.0  1.0
  Si  Si3  1  -0.0  0.0  0.33  1.0
  Si  Si4  1  -0.0  0.88  0.66  1.0
  Si  Si5  1  0.18  0.0  0.0  1.0
  Si  Si6  1  0.46  0.0  0.0  1.0

Zr Zr Zr Si Si Si Si