data_TiMoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   145.48
_cell_angle_beta   145.48
_cell_angle_gamma   49.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMoOs
_chemical_formula_sum   'Ti1 Mo1 Os1'
_cell_volume   45.74
_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  0.34  1.0
  Mo  Mo0  1  0.0  0.0  0.49  1.0
  Os  Os1  1  0.0  0.0  0.16  1.0

data_TiMoOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   114.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMoOs
_chemical_formula_sum   'Ti2 Mo2 Os2'
_cell_volume   91.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.34  0.0  0.34  1.0
  Mo  Mo1  2  0.49  0.0  0.49  1.0
  Os  Os2  2  0.16  0.0  0.16  1.0

Ti Mo Os
Ti Mo Os 0 2 o o o 0 1 o o o 