data_MgReCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   146.75
_cell_angle_beta   146.75
_cell_angle_gamma   47.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReCl2
_chemical_formula_sum   'Mg1 Re1 Cl2'
_cell_volume   76.39
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.81  0.9  1.0
  Cl  Cl0  1  0.0  0.0  0.8  1.0
  Cl  Cl1  1  0.81  0.0  0.9  1.0

data_MgReCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.63
_cell_length_c   6.34
_cell_angle_alpha   106.63
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgReCl2
_chemical_formula_sum   'Mg1 Re1 Cl2'
_cell_volume   76.39
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.91  0.81  0.91  1.0
  Cl  Cl2  1  0.1  0.0  0.91  1.0
  Cl  Cl3  1  0.2  0.0  0.2  1.0

Mg Re Cl Cl
Mg Re Cl Cl 0 3 - o - 0 1 o - - 0 2 o o - 