data_Ca2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   6.67
_cell_angle_alpha   143.86
_cell_angle_beta   143.86
_cell_angle_gamma   52.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ReCl
_chemical_formula_sum   'Ca2 Re1 Cl1'
_cell_volume   102.44
_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  0.99  1.0
  Ca  Ca1  1  0.0  0.07  1.0  1.0
  Re  Re3  1  0.07  0.0  1.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2ReCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   116.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2ReCl
_chemical_formula_sum   'Ca4 Re2 Cl2'
_cell_volume   204.88
_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  0.01  1.0
  Ca  Ca1  2  0.07  0.0  0.07  1.0
  Re  Re2  2  0.0  0.0  0.07  1.0
  Cl  Cl3  2  0.5  0.5  0.0  1.0

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