data_HfMoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   34.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoC2
_chemical_formula_sum   'Hf1 Mo1 C2'
_cell_volume   48.33
_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
  Hf  Hf2  1  0.58  0.0  0.99  1.0
  Mo  Mo3  1  0.0  0.0  0.22  1.0
  C  C0  1  0.0  0.0  0.17  1.0
  C  C1  1  0.58  0.0  0.48  1.0

data_HfMoC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.15
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoC2
_chemical_formula_sum   'Hf1 Mo1 C2'
_cell_volume   48.33
_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
  Hf  Hf0  1  0.01  0.58  0.01  1.0
  Mo  Mo1  1  0.78  0.0  0.78  1.0
  C  C2  1  0.52  0.58  0.52  1.0
  C  C3  1  0.83  0.0  0.83  1.0

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