data_ZrTa2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   22.76
_cell_angle_beta   22.76
_cell_angle_gamma   22.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTa2C
_chemical_formula_sum   'Zr1 Ta2 C1'
_cell_volume   65.3
_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  0.57  1.0
  Ta  Ta1  1  0.0  0.0  0.46  1.0
  Ta  Ta2  1  0.0  0.0  0.68  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_ZrTa2C
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   3.13
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTa2C
_chemical_formula_sum   'Zr2 Ta4 C2'
_cell_volume   130.59
_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  0.43  1.0
  Ta  Ta1  2  -0.0  0.0  0.32  1.0
  Ta  Ta2  2  0.0  0.0  0.54  1.0
  C  C3  2  -0.0  0.0  0.0  1.0

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