data_BaCuAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   4.09
_cell_angle_alpha   106.47
_cell_angle_beta   106.47
_cell_angle_gamma   120.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuAg2
_chemical_formula_sum   'Ba1 Cu1 Ag2'
_cell_volume   101.75
_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  Ba2  1  0.94  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.3  0.59  0.67  1.0
  Ag  Ag1  1  0.3  0.41  0.67  1.0

data_BaCuAg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.86
_cell_length_c   5.95
_cell_angle_alpha   110.99
_cell_angle_beta   106.47
_cell_angle_gamma   98.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuAg2
_chemical_formula_sum   'Ba1 Cu1 Ag2'
_cell_volume   101.75
_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  0.0  0.94  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ag  Ag2  1  0.08  0.41  0.71  1.0
  Ag  Ag3  1  0.26  0.59  0.88  1.0

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