data_BaCuRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   145.14
_cell_angle_beta   119.31
_cell_angle_gamma   71.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuRe2
_chemical_formula_sum   'Ba1 Cu1 Re2'
_cell_volume   94.55
_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  0.92  0.05  1.0
  Cu  Cu1  1  0.0  0.0  0.52  1.0
  Re  Re2  1  0.73  0.0  0.1  1.0
  Re  Re3  1  0.0  0.0  0.69  1.0

data_BaCuRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   60.69
_cell_angle_beta   72.57
_cell_angle_gamma   72.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuRe2
_chemical_formula_sum   'Ba1 Cu1 Re2'
_cell_volume   94.55
_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  0.05  -0.0  0.87  1.0
  Re  Re1  1  0.36  0.73  0.9  1.0
  Cu  Cu2  1  0.52  0.0  0.48  1.0
  Re  Re3  1  0.69  0.0  0.31  1.0

Ba Cu Re Re