data_AlSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi3
_chemical_formula_sum   'Al1 Si3'
_cell_volume   60.23
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.72  0.0  0.21  1.0
  Si  Si2  1  0.0  0.0  0.15  1.0
  Si  Si3  1  0.72  0.0  0.09  1.0

data_AlSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSi3
_chemical_formula_sum   'Al1 Si3'
_cell_volume   60.23
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.0  0.15  1.0
  Si  Si2  1  0.72  0.0  0.09  1.0
  Si  Si3  1  0.72  0.0  0.21  1.0

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