data_BaMnRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnRe2
_chemical_formula_sum   'Ba1 Mn1 Re2'
_cell_volume   74.29
_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  0.59  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.3  0.52  0.42  1.0
  Re  Re3  1  0.3  0.48  0.42  1.0

data_BaMnRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.19
_cell_length_c   5.66
_cell_angle_alpha   117.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnRe2
_chemical_formula_sum   'Ba1 Mn1 Re2'
_cell_volume   74.29
_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  0.59  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.42  0.48  0.78  1.0
  Re  Re3  1  0.42  0.52  0.81  1.0

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