data_Ca2YAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   147.48
_cell_angle_beta   132.71
_cell_angle_gamma   58.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YAl
_chemical_formula_sum   'Ca2 Y1 Al1'
_cell_volume   123.73
_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  Ca1  1  0.0  0.73  0.43  1.0
  Ca  Ca2  1  0.91  0.0  0.51  1.0
  Y  Y3  1  0.0  0.0  0.94  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ca2YAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.46
_cell_length_c   6.81
_cell_angle_alpha   113.64
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YAl
_chemical_formula_sum   'Ca2 Y1 Al1'
_cell_volume   123.73
_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  0.51  0.6  1.0
  Ca  Ca1  1  0.27  0.7  0.7  1.0
  Y  Y2  1  0.0  0.94  0.94  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ca Ca Y Al