data_BaCaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   125.14
_cell_angle_beta   125.14
_cell_angle_gamma   81.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaSb2
_chemical_formula_sum   'Ba1 Ca1 Sb2'
_cell_volume   133.58
_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  0.49  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.73  0.0  0.25  1.0
  Sb  Sb3  1  0.0  0.73  0.25  1.0

data_BaCaSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   130.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaSb2
_chemical_formula_sum   'Ba2 Ca2 Sb4'
_cell_volume   267.16
_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  0.49  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  4  0.14  0.86  0.52  1.0

Ba Ca Sb Sb
Ba Ca Sb Sb 0 2 - o o 0 3 o - o 0 1 o o + 0 1 o o o 1 2 - o o 1 3 o - o 
BaCaSb2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in an L-shaped geometry to one Ca(1) and two equivalent Sb(1) atoms. The Ba(1)-Ca(1) bond length is 3.01 Å. Both Ba(1)-Sb(1) bond lengths are 1.42 Å. Ca(1) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Sb(1) atoms. There are two shorter (2.73 Å) and two longer (3.66 Å) Ca(1)-Sb(1) bond lengths. Sb(1) is bonded in a single-bond geometry to one Ba(1) and two equivalent Ca(1) atoms.