data_Ca2TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   3.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TiB
_chemical_formula_sum   'Ca2 Ti1 B1'
_cell_volume   85.79
_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  0.5  0.05  0.75  1.0
  Ca  Ca2  1  0.5  0.95  0.75  1.0
  Ti  Ti3  1  0.99  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2TiB
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.07
_cell_length_b   3.5
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   107.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Ca2TiB
_chemical_formula_sum   'Ca2 Ti1 B1'
_cell_volume   85.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.25  0.05  1.0
  Ti  Ti1  1  0.5  0.0  0.0  1.0
  B  B2  1  0.5  0.0  0.0  1.0

Ca Ca Ti B