data_MnRe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRe2Cl
_chemical_formula_sum   'Mn1 Re2 Cl1'
_cell_volume   63.77
_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
  Mn  Mn1  1  0.5  0.0  0.25  1.0
  Re  Re2  1  0.0  0.0  0.07  1.0
  Re  Re3  1  0.5  0.0  0.84  1.0
  Cl  Cl0  1  0.0  0.0  0.11  1.0

data_MnRe2Cl
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.83
_cell_length_b   8.85
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   115.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   MnRe2Cl
_chemical_formula_sum   'Mn1 Re2 Cl1'
_cell_volume   63.77
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mn  Mn0  1  0.5  0.75  0.0  1.0
  Re  Re1  1  0.0  0.93  0.0  1.0
  Re  Re2  1  0.5  0.16  0.0  1.0
  Cl  Cl3  1  0.0  0.89  0.0  1.0

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