data_Ti2MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   2.98
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   116.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MoC
_chemical_formula_sum   'Ti2 Mo1 C1'
_cell_volume   52.93
_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  0.34  0.49  0.6  1.0
  Ti  Ti3  1  0.08  0.49  0.41  1.0
  Mo  Mo1  1  0.21  0.0  0.0  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Ti2MoC
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.43
_cell_length_b   2.98
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   116.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2MoC
_chemical_formula_sum   'Ti2 Mo1 C1'
_cell_volume   52.93
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.08  0.5  0.41  1.0
  Ti  Ti1  1  0.34  0.5  0.6  1.0
  Mo  Mo2  1  0.21  0.0  0.0  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Ti Ti Mo C