data_Ba2ReAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   135.63
_cell_angle_beta   135.63
_cell_angle_gamma   64.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReAg
_chemical_formula_sum   'Ba2 Re1 Ag1'
_cell_volume   121.79
_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  Ba1  1  0.39  0.0  0.67  1.0
  Ba  Ba2  1  0.0  0.0  0.34  1.0
  Re  Re3  1  0.0  0.39  0.67  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Ba2ReAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   6.32
_cell_angle_alpha   112.18
_cell_angle_beta   112.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ReAg
_chemical_formula_sum   'Ba2 Re1 Ag1'
_cell_volume   121.79
_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  0.33  0.0  0.71  1.0
  Ba  Ba1  1  0.66  0.0  0.66  1.0
  Re  Re2  1  0.71  0.39  0.71  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Ba Ba Re Ag
Ba Ba Re Ag 0 1 o o o 1 2 o o o 1 3 o o o 