data_CaReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05
_cell_length_b   9.05
_cell_length_c   9.05
_cell_angle_alpha   159.66
_cell_angle_beta   159.26
_cell_angle_gamma   29.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReCl2
_chemical_formula_sum   'Ca1 Re1 Cl2'
_cell_volume   91.18
_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  0.11  1.0
  Re  Re3  1  0.0  0.63  0.76  1.0
  Cl  Cl1  1  0.0  0.63  0.52  1.0
  Cl  Cl2  1  0.0  0.0  0.88  1.0

data_CaReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.26
_cell_length_c   9.05
_cell_angle_alpha   100.37
_cell_angle_beta   100.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReCl2
_chemical_formula_sum   'Ca1 Re1 Cl2'
_cell_volume   91.18
_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  0.11  0.11  1.0
  Re  Re1  1  0.37  0.13  0.13  1.0
  Cl  Cl2  1  0.0  0.88  0.88  1.0
  Cl  Cl3  1  0.37  0.89  0.89  1.0

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