data_Ti2BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   42.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BAs
_chemical_formula_sum   'Ti2 B1 As1'
_cell_volume   53.01
_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  0.78  1.0
  Ti  Ti3  1  0.67  0.0  0.42  1.0
  B  B1  1  0.0  0.0  0.5  1.0
  As  As0  1  0.67  0.0  0.02  1.0

data_Ti2BAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.5
_cell_length_c   4.87
_cell_angle_alpha   111.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BAs
_chemical_formula_sum   'Ti2 B1 As1'
_cell_volume   53.01
_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  Ti0  1  0.0  0.78  0.78  1.0
  Ti  Ti1  1  0.33  0.42  0.42  1.0
  B  B2  1  0.0  0.5  0.5  1.0
  As  As3  1  0.33  0.02  0.02  1.0

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