data_TiTc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.6
_cell_angle_alpha   99.81
_cell_angle_beta   99.81
_cell_angle_gamma   33.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Os
_chemical_formula_sum   'Ti1 Tc2 Os1'
_cell_volume   59.99
_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
  Tc  Tc1  1  0.59  0.0  0.35  1.0
  Tc  Tc2  1  0.96  0.0  0.18  1.0
  Os  Os0  1  0.28  0.0  0.26  1.0

data_TiTc2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.6
_cell_length_c   4.89
_cell_angle_alpha   99.81
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Os
_chemical_formula_sum   'Ti1 Tc2 Os1'
_cell_volume   59.99
_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
  Tc  Tc1  1  0.0  0.18  0.96  1.0
  Tc  Tc2  1  0.0  0.35  0.59  1.0
  Os  Os3  1  0.0  0.26  0.28  1.0

Ti Tc Tc Os
Ti Tc Tc Os 0 2 - o o 0 3 o o o 1 3 o o o 2 3 + o o 