data_CaTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   150.51
_cell_angle_beta   127.73
_cell_angle_gamma   61.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2B
_chemical_formula_sum   'Ca1 Ti2 B1'
_cell_volume   70.85
_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
  Ca  Ca1  1  0.0  0.0  0.89  1.0
  Ti  Ti2  1  0.0  0.5  0.17  1.0
  Ti  Ti3  1  0.45  0.0  0.72  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaTi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.01
_cell_length_c   5.68
_cell_angle_alpha   116.14
_cell_angle_beta   104.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2B
_chemical_formula_sum   'Ca1 Ti2 B1'
_cell_volume   70.85
_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
  Ca  Ca0  1  0.11  0.11  0.11  1.0
  Ti  Ti1  1  0.72  0.28  0.72  1.0
  Ti  Ti2  1  0.83  0.33  0.33  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Ti Ti B
Ca Ti Ti B 0 3 o o + 0 1 o o + 0 2 - o o 1 2 o + o 1 2 o o - 2 2 o + + 2 3 + o + 