data_Zr2TiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiC
_chemical_formula_sum   'Zr2 Ti1 C1'
_cell_volume   69.19
_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  Zr2  1  0.0  0.0  0.1  1.0
  Zr  Zr3  1  0.63  0.0  0.56  1.0
  Ti  Ti1  1  0.63  0.0  0.64  1.0
  C  C0  1  0.0  0.0  0.94  1.0

data_Zr2TiC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TiC
_chemical_formula_sum   'Zr2 Ti1 C1'
_cell_volume   69.19
_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  0.1  1.0
  Zr  Zr1  1  0.63  0.0  0.56  1.0
  Ti  Ti2  1  0.63  0.0  0.64  1.0
  C  C3  1  0.0  0.0  0.94  1.0

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