data_SrCa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   7.79
_cell_angle_alpha   109.41
_cell_angle_beta   109.41
_cell_angle_gamma   40.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2B
_chemical_formula_sum   'Sr1 Ca2 B1'
_cell_volume   133.2
_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
  Sr  Sr3  1  0.86  0.0  0.11  1.0
  Ca  Ca1  1  0.32  0.0  0.86  1.0
  Ca  Ca2  1  0.16  0.0  0.12  1.0
  B  B0  1  0.46  0.0  0.85  1.0

data_SrCa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.31
_cell_length_c   7.79
_cell_angle_alpha   109.41
_cell_angle_beta   90.0
_cell_angle_gamma   110.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2B
_chemical_formula_sum   'Sr1 Ca2 B1'
_cell_volume   133.2
_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
  Sr  Sr0  1  0.0  0.14  0.89  1.0
  Ca  Ca1  1  0.0  0.68  0.14  1.0
  Ca  Ca2  1  0.0  0.84  0.88  1.0
  B  B3  1  0.0  0.54  0.15  1.0

Sr Ca Ca B
SrCa2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one SrCa2B cluster. Sr(1) is bonded in a distorted bent 120 degrees geometry to one Ca(2) and one B(1) atom. The Sr(1)-Ca(2) bond length is 1.54 Å. The Sr(1)-B(1) bond length is 2.43 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one B(1) atom. The Ca(1)-B(1) bond length is 0.76 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Sr(1) atom. B(1) is bonded in a distorted bent 120 degrees geometry to one Sr(1) and one Ca(1) atom.