data_Ti2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   28.38
_cell_angle_beta   28.38
_cell_angle_gamma   28.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuB
_chemical_formula_sum   'Ti2 Cu1 B1'
_cell_volume   56.4
_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
  Ti  Ti2  1  0.0  0.0  0.1  1.0
  Ti  Ti3  1  0.0  0.0  0.78  1.0
  Cu  Cu1  1  0.0  0.0  0.44  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ti2CuB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.22
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   106.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CuB
_chemical_formula_sum   'Ti4 Cu2 B2'
_cell_volume   112.8
_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
  Ti  Ti0  2  -0.0  0.0  0.22  1.0
  Ti  Ti1  2  0.0  0.0  0.9  1.0
  Cu  Cu2  2  0.0  0.0  0.56  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ti Ti Cu B