data_TiMo2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMo2C
_chemical_formula_sum   'Ti1 Mo2 C1'
_cell_volume   54.64
_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  0.55  0.55  0.25  1.0
  Mo  Mo1  1  0.55  0.55  0.06  1.0
  Mo  Mo2  1  0.0  0.0  0.5  1.0
  C  C0  1  0.0  0.0  0.74  1.0

data_TiMo2C
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMo2C
_chemical_formula_sum   'Ti2 Mo4 C2'
_cell_volume   109.29
_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  0.05  0.5  0.25  1.0
  Mo  Mo1  2  0.0  0.0  0.5  1.0
  Mo  Mo2  2  0.05  0.5  0.06  1.0
  C  C3  2  0.0  0.0  0.74  1.0

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