data_TiMoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   33.24
_cell_angle_beta   33.24
_cell_angle_gamma   33.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMoC2
_chemical_formula_sum   'Ti1 Mo1 C2'
_cell_volume   41.12
_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
  Mo  Mo1  1  0.0  0.0  0.59  1.0
  C  C2  1  0.0  0.0  0.36  1.0
  C  C3  1  0.0  0.0  0.81  1.0

data_TiMoC2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   3.06
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   109.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMoC2
_chemical_formula_sum   'Ti2 Mo2 C4'
_cell_volume   82.24
_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  0.41  1.0
  C  C2  2  0.0  0.0  0.19  1.0
  C  C3  2  0.0  0.0  0.64  1.0

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