data_Zr3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93
_cell_length_b   8.93
_cell_length_c   8.93
_cell_angle_alpha   24.22
_cell_angle_beta   24.22
_cell_angle_gamma   24.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Si2
_chemical_formula_sum   'Zr3 Si2'
_cell_volume   105.43
_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  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.45  1.0
  Zr  Zr4  1  0.0  0.0  0.55  1.0
  Si  Si0  1  0.0  0.0  0.27  1.0
  Si  Si1  1  0.0  0.0  0.73  1.0

data_Zr3Si2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.49
_cell_length_b   3.75
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   104.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Zr3Si2
_chemical_formula_sum   'Zr6 Si4'
_cell_volume   210.85
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  0.0  0.0  0.05  1.0
  Zr  Zr1  2  0.0  0.0  0.5  1.0
  Si  Si2  4  0.0  0.0  0.23  1.0

Zr Zr Zr Si Si
Zr Zr Zr Si Si 0 4 o o - 0 3 o o o 1 2 o o o 1 3 o o o 2 4 o o o 