data_BaAg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   120.81
_cell_angle_beta   120.81
_cell_angle_gamma   88.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAg2Bi
_chemical_formula_sum   'Ba1 Ag2 Bi1'
_cell_volume   112.09
_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  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.68  0.94  1.0
  Ag  Ag1  1  0.68  0.0  0.94  1.0
  Bi  Bi3  1  0.0  0.0  0.89  1.0

data_BaAg2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.59
_cell_length_b   7.59
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   134.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAg2Bi
_chemical_formula_sum   'Ba2 Ag4 Bi2'
_cell_volume   224.18
_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  2  0.0  0.0  0.0  1.0
  Ag  Ag1  4  0.16  0.16  0.26  1.0
  Bi  Bi2  2  0.0  0.0  0.89  1.0

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