data_Ti2AsOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   139.18
_cell_angle_beta   139.18
_cell_angle_gamma   59.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsOs
_chemical_formula_sum   'Ti2 As1 Os1'
_cell_volume   61.61
_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  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.83  0.0  0.29  1.0
  As  As0  1  0.0  0.0  0.58  1.0
  Os  Os1  1  0.0  0.83  0.29  1.0

data_Ti2AsOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   5.26
_cell_angle_alpha   110.41
_cell_angle_beta   110.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AsOs
_chemical_formula_sum   'Ti2 As1 Os1'
_cell_volume   61.61
_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
  Ti  Ti1  1  0.71  0.0  0.55  1.0
  As  As2  1  0.42  0.0  0.42  1.0
  Os  Os3  1  0.55  0.83  0.55  1.0

Ti Ti As Os