data_CaAl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   23.73
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Re
_chemical_formula_sum   'Ca1 Al2 Re1'
_cell_volume   80.43
_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  0.0  0.0  0.74  1.0
  Al  Al0  1  0.0  0.0  0.17  1.0
  Al  Al1  1  0.09  0.0  0.85  1.0
  Re  Re3  1  0.09  0.0  0.29  1.0

data_CaAl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.18
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   101.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Re
_chemical_formula_sum   'Ca1 Al2 Re1'
_cell_volume   80.43
_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  0.26  0.0  0.26  1.0
  Al  Al1  1  0.15  0.09  0.15  1.0
  Al  Al2  1  0.83  0.0  0.83  1.0
  Re  Re3  1  0.71  0.09  0.71  1.0

Ca Al Al Re
Ca Al Al Re 0 2 o o o 1 3 o o o 