data_LaAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   5.52
_cell_angle_alpha   108.09
_cell_angle_beta   108.09
_cell_angle_gamma   51.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlSi2
_chemical_formula_sum   'La1 Al1 Si2'
_cell_volume   84.25
_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  La1  1  0.17  0.0  0.59  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.6  0.0  0.49  1.0
  Si  Si3  1  0.74  0.0  0.69  1.0

data_LaAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.57
_cell_length_c   5.52
_cell_angle_alpha   108.09
_cell_angle_beta   90.0
_cell_angle_gamma   115.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAlSi2
_chemical_formula_sum   'La1 Al1 Si2'
_cell_volume   84.25
_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  0.83  0.41  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.26  0.31  1.0
  Si  Si3  1  0.0  0.4  0.51  1.0

La Al Si Si
La Al Si Si 0 1 o o + 0 3 - o o 0 3 o o o 0 2 - o o 0 2 o o o 1 3 - o - 2 3 o o o 