data_CaAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   3.03
_cell_angle_alpha   104.59
_cell_angle_beta   104.59
_cell_angle_gamma   120.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Si
_chemical_formula_sum   'Ca1 Al2 Si1'
_cell_volume   79.12
_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
  Ca  Ca2  1  0.94  0.0  0.0  1.0
  Al  Al0  1  0.7  0.58  0.3  1.0
  Al  Al1  1  0.7  0.42  0.3  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CaAl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.06
_cell_length_c   5.95
_cell_angle_alpha   115.07
_cell_angle_beta   104.59
_cell_angle_gamma   90.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Si
_chemical_formula_sum   'Ca1 Al2 Si1'
_cell_volume   79.12
_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
  Ca  Ca0  1  0.0  0.0  0.94  1.0
  Al  Al1  1  0.72  0.42  0.11  1.0
  Al  Al2  1  0.89  0.58  0.28  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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