data_TiCo2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Os
_chemical_formula_sum   'Ti1 Co2 Os1'
_cell_volume   50.82
_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
  Co  Co0  1  0.85  0.0  0.85  1.0
  Co  Co1  1  0.0  0.0  0.7  1.0
  Os  Os2  1  0.0  0.85  0.85  1.0

data_TiCo2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   4.54
_cell_angle_alpha   114.11
_cell_angle_beta   114.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Os
_chemical_formula_sum   'Ti1 Co2 Os1'
_cell_volume   50.82
_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
  Co  Co1  1  0.7  0.7  0.7  1.0
  Co  Co2  1  0.85  1.0  1.0  1.0
  Os  Os3  1  1.0  0.85  1.0  1.0

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