data_Re3Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   117.18
_cell_angle_beta   117.18
_cell_angle_gamma   117.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Ag
_chemical_formula_sum   'Re3 Ag1'
_cell_volume   62.26
_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
  Re  Re1  1  0.76  0.7  0.89  1.0
  Re  Re2  1  0.24  0.7  0.89  1.0
  Re  Re3  1  0.0  0.59  0.89  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Re3Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   117.18
_cell_angle_beta   99.76
_cell_angle_gamma   99.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Ag
_chemical_formula_sum   'Re3 Ag1'
_cell_volume   62.26
_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
  Re  Re0  1  0.89  0.14  0.19  1.0
  Re  Re1  1  0.89  0.65  0.19  1.0
  Re  Re2  1  0.89  0.89  0.3  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Re Re Re Ag
Re Re Re Ag 0 3 + + + 1 2 o o o 