data_ZrMoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   3.22
_cell_angle_alpha   111.59
_cell_angle_beta   111.59
_cell_angle_gamma   89.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoC2
_chemical_formula_sum   'Zr1 Mo1 C2'
_cell_volume   52.77
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.11  0.0  0.0  1.0
  C  C0  1  0.72  0.54  0.38  1.0
  C  C1  1  0.72  0.46  0.38  1.0

data_ZrMoC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   74.95
_cell_angle_beta   68.4
_cell_angle_gamma   68.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMoC2
_chemical_formula_sum   'Zr1 Mo1 C2'
_cell_volume   52.77
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  -0.0  0.11  0.0  1.0
  C  C2  1  0.08  0.72  0.54  1.0
  C  C3  1  0.16  0.72  0.46  1.0

Zr Mo C C
Zr Mo C C 0 1 o o o 2 3 o o o 