The crystal structure described by CsBa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded in a body-centered cubic geometry to six equivalent Ba(2) and eight equivalent Ba(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to four equivalent Cs(1) and four equivalent Ba(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to six equivalent Cs(1) and eight equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_CsBa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.384
_cell_length_b   7.384
_cell_length_c   7.384
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   284.683
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Ba  Ba2  1  0.750  0.750  0.750  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by CsBa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded in a body-centered cubic geometry to six equivalent Ba(2) and eight equivalent Ba(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to four equivalent Cs(1) and four equivalent Ba(2) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to six equivalent Cs(1) and eight equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_CsBa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.384
_cell_length_b   7.384
_cell_length_c   7.384
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   284.683
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Ba  Ba2  1  0.750  0.750  0.750  1.0
  Ba  Ba3  1  0.500  0.500  0.500  1.0
[/CIF]
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