data_TiMoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMoC2
_chemical_formula_sum   'Ti1 Mo1 C2'
_cell_volume   40.17
_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
  Mo  Mo2  1  0.0  0.0  0.71  1.0
  C  C0  1  0.36  0.36  0.44  1.0
  C  C1  1  0.36  0.36  0.99  1.0

data_TiMoC2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.85
_cell_length_b   3.85
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMoC2
_chemical_formula_sum   'Ti2 Mo2 C4'
_cell_volume   80.34
_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  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.0  0.0  0.71  1.0
  C  C2  2  0.36  0.0  0.44  1.0
  C  C3  2  0.36  0.0  0.99  1.0

Ti Mo C C
Ti Mo C C 0 3 o o - 0 1 o o - 0 2 o o o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 2 + o o 2 2 o + o 2 3 o o - 