data_LaZr2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91
_cell_length_b   10.91
_cell_length_c   10.91
_cell_angle_alpha   17.76
_cell_angle_beta   17.76
_cell_angle_gamma   17.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Sn
_chemical_formula_sum   'La1 Zr2 Sn1'
_cell_volume   105.62
_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
  La  La0  1  0.0  0.0  0.08  1.0
  Zr  Zr2  1  0.0  0.0  0.21  1.0
  Zr  Zr3  1  0.0  0.0  0.3  1.0
  Sn  Sn1  1  0.0  0.0  0.96  1.0

data_LaZr2Sn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   3.37
_cell_length_c   10.91
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2Sn
_chemical_formula_sum   'La2 Zr4 Sn2'
_cell_volume   211.25
_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
  La  La0  2  0.0  0.0  0.92  1.0
  Zr  Zr1  2  0.0  0.0  0.7  1.0
  Zr  Zr2  2  0.0  0.0  0.79  1.0
  Sn  Sn3  2  0.0  0.0  0.04  1.0

La Zr Zr Sn
La Zr Zr Sn 0 3 o o - 0 1 o o o 1 2 o o o 