data_SrCaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   132.11
_cell_angle_beta   132.11
_cell_angle_gamma   70.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaAl2
_chemical_formula_sum   'Sr1 Ca1 Al2'
_cell_volume   111.57
_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
  Sr  Sr3  1  0.0  0.4  0.42  1.0
  Ca  Ca2  1  0.0  0.0  0.84  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.4  0.0  0.42  1.0

data_SrCaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.91
_cell_angle_alpha   113.94
_cell_angle_beta   113.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaAl2
_chemical_formula_sum   'Sr1 Ca1 Al2'
_cell_volume   111.57
_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
  Sr  Sr0  1  0.98  0.4  0.98  1.0
  Ca  Ca1  1  0.16  0.0  0.16  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.58  0.0  0.98  1.0

Sr Ca Al Al