data_TiCr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr5
_chemical_formula_sum   'Ti1 Cr5'
_cell_volume   75.64
_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  Ti5  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.88  0.0  0.28  1.0
  Cr  Cr1  1  0.75  0.3  0.28  1.0
  Cr  Cr2  1  0.56  0.49  0.28  1.0
  Cr  Cr3  1  0.19  0.26  0.0  1.0
  Cr  Cr4  1  0.0  0.53  0.0  1.0

data_TiCr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCr5
_chemical_formula_sum   'Ti1 Cr5'
_cell_volume   75.64
_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  -0.0  0.53  -0.0  1.0
  Cr  Cr2  1  0.19  0.26  -0.0  1.0
  Cr  Cr3  1  0.56  0.49  0.28  1.0
  Cr  Cr4  1  0.75  0.3  0.28  1.0
  Cr  Cr5  1  0.88  0.0  0.28  1.0

Ti Cr Cr Cr Cr Cr
Ti Cr Cr Cr Cr Cr 0 4 o o o 0 1 - o o 1 2 o o o 2 3 o o o 2 5 + o o 4 5 o o o 