data_BaRe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   133.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Cl
_chemical_formula_sum   'Ba1 Re2 Cl1'
_cell_volume   95.69
_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
  Ba  Ba0  1  0.65  0.0  0.0  1.0
  Re  Re2  1  0.32  0.11  0.45  1.0
  Re  Re3  1  0.32  0.89  0.45  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaRe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.3
_cell_length_c   6.76
_cell_angle_alpha   113.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRe2Cl
_chemical_formula_sum   'Ba1 Re2 Cl1'
_cell_volume   95.69
_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
  Ba  Ba0  1  0.0  0.0  0.65  1.0
  Re  Re1  1  0.45  0.11  0.43  1.0
  Re  Re2  1  0.45  0.89  0.22  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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