data_Ca2TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   8.37
_cell_angle_alpha   101.86
_cell_angle_beta   101.86
_cell_angle_gamma   59.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiB
_chemical_formula_sum   'Ca2 Ti1 B1'
_cell_volume   99.32
_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  0.12  0.0  0.58  1.0
  Ca  Ca2  1  0.07  0.0  0.23  1.0
  Ti  Ti3  1  0.25  0.0  0.93  1.0
  B  B0  1  0.42  0.0  0.45  1.0

data_Ca2TiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.77
_cell_length_c   8.37
_cell_angle_alpha   101.86
_cell_angle_beta   90.0
_cell_angle_gamma   119.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiB
_chemical_formula_sum   'Ca2 Ti1 B1'
_cell_volume   99.32
_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  0.0  0.88  0.42  1.0
  Ca  Ca1  1  0.0  0.93  0.77  1.0
  Ti  Ti2  1  0.0  0.75  0.07  1.0
  B  B3  1  0.0  0.58  0.55  1.0

Ca Ca Ti B