data_LiZrSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSn2
_chemical_formula_sum   'Li1 Zr1 Sn2'
_cell_volume   89.49
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.59  1.0
  Sn  Sn1  1  0.19  0.0  0.27  1.0
  Sn  Sn2  1  0.19  0.0  0.9  1.0

data_LiZrSn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiZrSn2
_chemical_formula_sum   'Li1 Zr1 Sn2'
_cell_volume   89.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.59  1.0
  Sn  Sn2  1  0.19  0.0  0.27  1.0
  Sn  Sn3  1  0.19  0.0  0.9  1.0

Li Zr Sn Sn
Li Zr Sn Sn 0 3 o o - 0 2 o o o 1 1 o + o 1 1 + o o 1 2 o o o 1 3 o o o 2 2 o + o 2 2 + o o 2 3 o o - 