data_CaReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   4.48
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   97.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReCl2
_chemical_formula_sum   'Ca1 Re1 Cl2'
_cell_volume   79.48
_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  0.81  0.0  0.05  1.0
  Re  Re3  1  0.49  0.24  0.39  1.0
  Cl  Cl1  1  0.48  0.24  0.1  1.0
  Cl  Cl2  1  0.42  0.0  0.8  1.0

data_CaReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.48
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   97.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReCl2
_chemical_formula_sum   'Ca1 Re1 Cl2'
_cell_volume   79.48
_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  0.81  0.0  0.05  1.0
  Re  Re1  1  0.49  0.24  0.39  1.0
  Cl  Cl2  1  0.42  0.0  0.8  1.0
  Cl  Cl3  1  0.48  0.24  0.1  1.0

Ca Re Cl Cl