data_ZrTiC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   31.8
_cell_angle_beta   31.8
_cell_angle_gamma   31.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiC2
_chemical_formula_sum   'Zr1 Ti1 C2'
_cell_volume   48.02
_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  0.44  1.0
  Ti  Ti2  1  0.0  0.0  0.56  1.0
  C  C0  1  0.0  0.0  0.38  1.0
  C  C1  1  0.0  0.0  0.86  1.0

data_ZrTiC2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   3.18
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   108.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTiC2
_chemical_formula_sum   'Zr2 Ti2 C4'
_cell_volume   96.04
_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
  Zr  Zr0  2  -0.0  0.0  0.56  1.0
  Ti  Ti1  2  -0.0  0.0  0.44  1.0
  C  C2  2  -0.0  0.0  0.62  1.0
  C  C3  2  -0.0  0.0  0.14  1.0

Zr Ti C C
Zr Ti C C 0 2 o o o 0 1 o o o 1 3 o o o 