data_TiTcOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   2.72
_cell_angle_alpha   101.22
_cell_angle_beta   101.22
_cell_angle_gamma   117.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcOs2
_chemical_formula_sum   'Ti1 Tc1 Os2'
_cell_volume   59.33
_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  Tc2  1  0.67  0.0  0.0  1.0
  Os  Os0  1  0.83  0.2  0.26  1.0
  Os  Os1  1  0.83  0.8  0.26  1.0

data_TiTcOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.01
_cell_length_c   5.15
_cell_angle_alpha   116.63
_cell_angle_beta   101.22
_cell_angle_gamma   98.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTcOs2
_chemical_formula_sum   'Ti1 Tc1 Os2'
_cell_volume   59.33
_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  0.0  0.67  1.0
  Os  Os2  1  0.06  0.8  0.63  1.0
  Os  Os3  1  0.46  0.2  0.03  1.0

Ti Tc Os Os