data_BaSr2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr2Bi
_chemical_formula_sum   'Ba1 Sr2 Bi1'
_cell_volume   173.33
_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  0.43  0.43  0.43  1.0
  Sr  Sr2  1  0.0  0.0  0.0  1.0
  Sr  Sr3  1  0.64  0.64  0.64  1.0
  Bi  Bi1  1  0.21  0.21  0.21  1.0

data_BaSr2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaSr2Bi
_chemical_formula_sum   'Ba3 Sr6 Bi3'
_cell_volume   520.0
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.57  1.0
  Sr  Sr1  3  0.0  0.0  0.0  1.0
  Sr  Sr2  3  0.0  0.0  0.36  1.0
  Bi  Bi3  3  0.0  0.0  0.79  1.0

Ba Sr Sr Bi
BaSr2Bi crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to four equivalent Sr(2) and four equivalent Bi(1) atoms. There is one shorter (3.26 Å) and three longer (4.06 Å) Ba(1)-Sr(2) bond lengths. There is one shorter (3.26 Å) and three longer (4.06 Å) Ba(1)-Bi(1) bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a distorted single-bond geometry to three equivalent Sr(2) and four equivalent Bi(1) atoms. All Sr(1)-Sr(2) bond lengths are 3.64 Å. There is one shorter (3.26 Å) and three longer (4.06 Å) Sr(1)-Bi(1) bond lengths. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to four equivalent Ba(1), three equivalent Sr(1), and three equivalent Bi(1) atoms. All Sr(2)-Bi(1) bond lengths are 3.88 Å. Bi(1) is bonded in a distorted linear geometry to four equivalent Ba(1), three equivalent Sr(2), and four equivalent Sr(1) atoms.