data_Ca2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReCl
_chemical_formula_sum   'Ca2 Re1 Cl1'
_cell_volume   89.79
_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  0.92  0.07  0.52  1.0
  Ca  Ca1  1  0.92  0.93  0.52  1.0
  Re  Re3  1  0.83  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2ReCl
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.03
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Ca2ReCl
_chemical_formula_sum   'Ca2 Re1 Cl1'
_cell_volume   89.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  2  0.5  0.07  0.08  1.0
  Re  Re1  1  0.0  0.0  0.17  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

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