data_CaAl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.6
_cell_length_c   7.06
_cell_angle_alpha   90.0
_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   78.35
_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  0.68  1.0
  Al  Al0  1  0.0  0.0  0.81  1.0
  Al  Al1  1  0.54  0.8  0.35  1.0
  Re  Re3  1  0.54  0.8  0.81  1.0

data_CaAl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.6
_cell_length_c   7.06
_cell_angle_alpha   90.0
_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   78.35
_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  0.68  1.0
  Al  Al1  1  0.0  0.0  0.81  1.0
  Al  Al2  1  0.54  0.8  0.35  1.0
  Re  Re3  1  0.54  0.8  0.81  1.0

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