data_BaAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   127.62
_cell_angle_beta   114.34
_cell_angle_gamma   88.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg3
_chemical_formula_sum   'Ba1 Ag3'
_cell_volume   111.83
_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  Ba3  1  0.0  0.0  0.91  1.0
  Ag  Ag0  1  0.41  0.0  0.52  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.0  0.96  0.39  1.0

data_BaAg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.83
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   65.66
_cell_angle_beta   63.81
_cell_angle_gamma   63.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg3
_chemical_formula_sum   'Ba1 Ag3'
_cell_volume   111.83
_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  0.91  0.0  0.09  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.11  0.41  0.48  1.0
  Ag  Ag3  1  0.39  0.0  0.58  1.0

Ba Ag Ag Ag
Ba Ag Ag Ag 0 2 o o + 1 3 o - o 2 3 o - o 