data_BaCrRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   150.48
_cell_angle_beta   123.36
_cell_angle_gamma   65.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrRe2
_chemical_formula_sum   'Ba1 Cr1 Re2'
_cell_volume   81.98
_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  0.78  0.06  1.0
  Cr  Cr1  1  0.0  0.0  0.89  1.0
  Re  Re2  1  0.0  0.78  0.82  1.0
  Re  Re3  1  0.0  0.0  0.04  1.0

data_BaCrRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   5.56
_cell_length_c   5.86
_cell_angle_alpha   118.32
_cell_angle_beta   104.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCrRe2
_chemical_formula_sum   'Ba1 Cr1 Re2'
_cell_volume   81.98
_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  0.94  0.72  0.72  1.0
  Cr  Cr1  1  0.11  0.11  0.11  1.0
  Re  Re2  1  0.18  0.96  0.96  1.0
  Re  Re3  1  0.96  0.96  0.96  1.0

Ba Cr Re Re