data_TiBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.72
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   110.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2As
_chemical_formula_sum   'Ti1 Bi2 As1'
_cell_volume   98.15
_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  Ti3  1  0.3  0.0  0.71  1.0
  Bi  Bi1  1  0.29  0.0  0.88  1.0
  Bi  Bi2  1  0.32  0.36  0.57  1.0
  As  As0  1  0.29  0.36  0.74  1.0

data_TiBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.72
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   110.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi2As
_chemical_formula_sum   'Ti1 Bi2 As1'
_cell_volume   98.15
_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  0.3  0.0  0.71  1.0
  Bi  Bi1  1  0.29  0.0  0.88  1.0
  Bi  Bi2  1  0.32  0.36  0.57  1.0
  As  As3  1  0.29  0.36  0.74  1.0

Ti Bi Bi As
Ti Bi Bi As 0 1 o o o 2 3 o o o 