data_CaAl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.36
_cell_length_b   9.36
_cell_length_c   9.36
_cell_angle_alpha   19.12
_cell_angle_beta   19.12
_cell_angle_gamma   19.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Re
_chemical_formula_sum   'Ca1 Al2 Re1'
_cell_volume   76.86
_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  0.0  1.0
  Al  Al0  1  0.0  0.0  0.52  1.0
  Al  Al1  1  0.0  0.0  0.04  1.0
  Re  Re3  1  0.0  0.0  0.78  1.0

data_CaAl2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   3.11
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   101.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAl2Re
_chemical_formula_sum   'Ca2 Al4 Re2'
_cell_volume   153.73
_cell_formula_units_Z   2
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  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.0  0.0  0.48  1.0
  Al  Al2  2  0.0  0.0  0.96  1.0
  Re  Re3  2  0.0  0.0  0.22  1.0

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