data_TiMnCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   59.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnCr
_chemical_formula_sum   'Ti4 Mn4 Cr4'
_cell_volume   156.86
_cell_formula_units_Z   4
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  0.34  0.0  0.56  1.0
  Ti  Ti1  1  0.37  0.0  0.78  1.0
  Ti  Ti2  1  0.46  0.0  0.78  1.0
  Ti  Ti3  1  0.49  0.0  0.56  1.0
  Mn  Mn4  1  0.0  0.0  0.42  1.0
  Mn  Mn5  1  0.91  0.16  0.89  1.0
  Mn  Mn6  1  0.91  0.84  0.89  1.0
  Mn  Mn7  1  0.91  0.0  0.9  1.0
  Cr  Cr8  1  0.82  0.0  0.01  1.0
  Cr  Cr9  1  0.01  0.0  0.01  1.0
  Cr  Cr10  1  0.0  0.82  0.45  1.0
  Cr  Cr11  1  0.0  0.18  0.45  1.0

data_TiMnCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnCr
_chemical_formula_sum   'Ti4 Mn4 Cr4'
_cell_volume   156.86
_cell_formula_units_Z   4
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  0.56  0.56  0.51  1.0
  Ti  Ti1  1  0.56  0.56  0.66  1.0
  Ti  Ti2  1  0.78  0.78  0.54  1.0
  Ti  Ti3  1  0.78  0.78  0.63  1.0
  Mn  Mn4  1  0.42  0.42  0.0  1.0
  Mn  Mn5  1  0.89  0.04  0.09  1.0
  Mn  Mn6  1  0.89  0.73  0.09  1.0
  Mn  Mn7  1  0.9  0.9  0.09  1.0
  Cr  Cr8  1  0.01  0.01  0.18  1.0
  Cr  Cr9  1  0.01  0.01  0.99  1.0
  Cr  Cr10  1  0.45  0.27  -0.0  1.0
  Cr  Cr11  1  0.45  0.63  0.0  1.0

Ti Ti Ti Ti Mn Mn Mn Mn Cr Cr Cr Cr
Ti Ti Ti Ti Mn Mn Mn Mn Cr Cr Cr Cr 0 3 o o o 0 1 o o o 1 2 o o o 2 3 o o o 4 10 o - o 4 11 o o o 5 7 o o o 5 8 o o + 5 9 + o + 6 7 o + o 7 8 o o + 7 9 + o + 