data_TiCrBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   139.51
_cell_angle_beta   139.51
_cell_angle_gamma   58.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrBi2
_chemical_formula_sum   'Ti1 Cr1 Bi2'
_cell_volume   90.93
_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  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.08  0.62  1.0
  Bi  Bi0  1  0.08  0.0  0.62  1.0
  Bi  Bi1  1  0.0  0.0  0.25  1.0

data_TiCrBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   6.02
_cell_angle_alpha   110.25
_cell_angle_beta   110.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrBi2
_chemical_formula_sum   'Ti1 Cr1 Bi2'
_cell_volume   90.93
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.54  0.62  0.54  1.0
  Bi  Bi2  1  0.25  0.25  0.25  1.0
  Bi  Bi3  1  0.62  0.54  0.54  1.0

Ti Cr Bi Bi
Ti Cr Bi Bi 0 3 o o o 1 2 o o o 