data_LaTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   132.38
_cell_angle_beta   132.38
_cell_angle_gamma   69.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Zn
_chemical_formula_sum   'La1 Ti2 Zn1'
_cell_volume   82.75
_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  0.41  1.0
  Ti  Ti1  1  0.0  0.17  0.2  1.0
  Ti  Ti2  1  0.17  0.0  0.2  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0

data_LaTi2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   124.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTi2Zn
_chemical_formula_sum   'La2 Ti4 Zn2'
_cell_volume   165.49
_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  0.41  1.0
  Ti  Ti1  4  0.42  0.42  0.04  1.0
  Zn  Zn2  2  0.0  0.0  0.0  1.0

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