data_Ba2CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   120.77
_cell_angle_beta   120.77
_cell_angle_gamma   88.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuRe
_chemical_formula_sum   'Ba2 Cu1 Re1'
_cell_volume   111.55
_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  0.68  0.94  1.0
  Ba  Ba1  1  0.68  0.0  0.94  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.88  1.0

data_Ba2CuRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.58
_cell_length_b   7.58
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   134.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CuRe
_chemical_formula_sum   'Ba4 Cu2 Re2'
_cell_volume   223.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.16  0.16  0.26  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.0  0.0  0.88  1.0

Ba Ba Cu Re