data_Ca3Al5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71
_cell_length_b   8.71
_cell_length_c   8.71
_cell_angle_alpha   96.48
_cell_angle_beta   96.48
_cell_angle_gamma   140.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Al5
_chemical_formula_sum   'Ca6 Al10'
_cell_volume   394.19
_cell_formula_units_Z   2
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  Ca10  1  0.8  0.0  0.0  1.0
  Ca  Ca11  1  0.0  0.8  0.0  1.0
  Ca  Ca12  1  0.16  0.84  0.29  1.0
  Ca  Ca13  1  0.84  0.16  0.29  1.0
  Ca  Ca14  1  0.64  0.64  0.64  1.0
  Ca  Ca15  1  0.16  0.16  0.56  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.93  1.0
  Al  Al2  1  0.13  0.1  0.54  1.0
  Al  Al3  1  0.67  0.71  0.47  1.0
  Al  Al4  1  0.67  0.29  0.38  1.0
  Al  Al5  1  0.13  0.51  0.46  1.0
  Al  Al6  1  0.1  0.13  0.54  1.0
  Al  Al7  1  0.71  0.67  0.47  1.0
  Al  Al8  1  0.29  0.67  0.38  1.0
  Al  Al9  1  0.51  0.13  0.46  1.0

data_Ca3Al5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   16.41
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   109.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca3Al5
_chemical_formula_sum   'Ca12 Al20'
_cell_volume   788.39
_cell_formula_units_Z   4
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
  Ca  Ca0  4  0.0  0.16  0.71  1.0
  Ca  Ca1  4  0.1  0.9  0.0  1.0
  Ca  Ca2  2  0.34  0.5  0.44  1.0
  Ca  Ca3  2  0.36  0.0  0.36  1.0
  Al  Al4  4  0.02  0.31  0.62  1.0
  Al  Al5  4  0.18  0.31  0.54  1.0
  Al  Al6  4  0.31  0.02  0.53  1.0
  Al  Al7  4  0.39  0.48  0.46  1.0
  Al  Al8  2  0.0  0.0  0.0  1.0
  Al  Al9  2  0.0  0.0  0.07  1.0

Ca Ca Ca Ca Ca Ca Al Al Al Al Al Al Al Al Al Al