data_LaZr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.34
_cell_angle_alpha   105.16
_cell_angle_beta   105.16
_cell_angle_gamma   116.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Si
_chemical_formula_sum   'La1 Zr2 Si1'
_cell_volume   92.7
_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  0.16  0.0  0.0  1.0
  Zr  Zr2  1  0.75  0.53  0.45  1.0
  Zr  Zr3  1  0.75  0.47  0.45  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_LaZr2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.49
_cell_length_c   5.97
_cell_angle_alpha   116.68
_cell_angle_beta   105.16
_cell_angle_gamma   92.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Si
_chemical_formula_sum   'La1 Zr2 Si1'
_cell_volume   92.7
_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  0.16  1.0
  Zr  Zr1  1  0.92  0.47  0.22  1.0
  Zr  Zr2  1  0.98  0.53  0.28  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

La Zr Zr Si