data_Zr4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76
_cell_length_b   7.76
_cell_length_c   7.76
_cell_angle_alpha   149.2
_cell_angle_beta   149.2
_cell_angle_gamma   44.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Sn
_chemical_formula_sum   'Zr4 Sn1'
_cell_volume   122.37
_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  0.06  0.0  0.6  1.0
  Zr  Zr2  1  0.0  0.06  0.6  1.0
  Zr  Zr3  1  0.0  0.0  0.48  1.0
  Zr  Zr4  1  0.0  0.0  0.92  1.0
  Sn  Sn0  1  0.0  0.0  0.0  1.0

data_Zr4Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   112.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr4Sn
_chemical_formula_sum   'Zr8 Sn2'
_cell_volume   244.74
_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  0.07  0.47  0.54  1.0
  Zr  Zr1  2  0.42  0.5  0.92  1.0
  Zr  Zr2  2  0.48  0.0  0.48  1.0
  Sn  Sn3  2  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Sn
Zr Zr Zr Zr Sn 0 1 o o o 0 2 o o o 1 2 o o o 3 4 o o + 