data_ZrTaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.31
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaC2
_chemical_formula_sum   'Zr1 Ta1 C2'
_cell_volume   51.32
_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  0.55  0.0  0.5  1.0
  Ta  Ta2  1  0.55  0.66  0.0  1.0
  C  C0  1  0.0  0.0  0.0  1.0
  C  C1  1  0.0  0.66  0.5  1.0

data_ZrTaC2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.1
_cell_length_b   5.0
_cell_length_c   3.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTaC2
_chemical_formula_sum   'Zr1 Ta1 C2'
_cell_volume   51.32
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.55  0.5  0.0  1.0
  Ta  Ta1  1  0.55  0.0  0.66  1.0
  C  C2  1  -0.0  0.5  0.66  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Zr Ta C C
Zr Ta C C 0 3 o - o 0 3 + - o 1 2 o + o 1 2 + + o 