data_La2AlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   126.69
_cell_angle_beta   126.69
_cell_angle_gamma   78.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2AlSi
_chemical_formula_sum   'La2 Al1 Si1'
_cell_volume   103.81
_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  0.47  0.0  0.13  1.0
  La  La2  1  0.0  0.47  0.13  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.26  1.0

data_La2AlSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   129.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2AlSi
_chemical_formula_sum   'La4 Al2 Si2'
_cell_volume   207.62
_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  4  0.27  0.27  0.66  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Si  Si2  2  0.0  0.0  0.26  1.0

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