data_HfMoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   3.21
_cell_angle_alpha   111.67
_cell_angle_beta   111.67
_cell_angle_gamma   89.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoC2
_chemical_formula_sum   'Hf1 Mo1 C2'
_cell_volume   51.72
_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  0.08  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  C  C0  1  0.7  0.53  0.37  1.0
  C  C1  1  0.7  0.47  0.37  1.0

data_HfMoC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   89.66
_cell_angle_beta   68.33
_cell_angle_gamma   68.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoC2
_chemical_formula_sum   'Hf1 Mo1 C2'
_cell_volume   51.72
_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  0.0  0.92  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  C  C2  1  0.37  0.3  0.47  1.0
  C  C3  1  0.37  0.3  0.53  1.0

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