data_LaTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.34
_cell_angle_alpha   99.16
_cell_angle_beta   99.16
_cell_angle_gamma   34.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Zn
_chemical_formula_sum   'La1 Ti2 Zn1'
_cell_volume   81.82
_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  0.73  0.0  0.94  1.0
  Ti  Ti1  1  0.17  0.0  0.21  1.0
  Ti  Ti2  1  0.3  0.0  0.35  1.0
  Zn  Zn3  1  0.46  0.0  0.4  1.0

data_LaTi2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.24
_cell_length_c   5.34
_cell_angle_alpha   99.16
_cell_angle_beta   90.0
_cell_angle_gamma   107.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Zn
_chemical_formula_sum   'La1 Ti2 Zn1'
_cell_volume   81.82
_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  0.27  0.06  1.0
  Ti  Ti1  1  0.0  0.7  0.65  1.0
  Ti  Ti2  1  0.0  0.83  0.79  1.0
  Zn  Zn3  1  0.0  0.54  0.6  1.0

La Ti Ti Zn
La Ti Ti Zn 0 3 o o o 0 3 o o + 0 2 o o + 0 2 + o + 0 0 + - o 0 1 + o + 0 1 o + + 1 2 o o o 2 3 o o o 