data_ZrCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   4.56
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2
_chemical_formula_sum   'Zr4 Cr8'
_cell_volume   184.66
_cell_formula_units_Z   4
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  Zr8  1  0.89  0.14  0.79  1.0
  Zr  Zr9  1  0.8  0.42  0.03  1.0
  Zr  Zr10  1  0.58  0.14  0.48  1.0
  Zr  Zr11  1  0.5  0.42  0.72  1.0
  Cr  Cr0  1  0.16  0.14  0.09  1.0
  Cr  Cr1  1  0.82  0.14  0.16  1.0
  Cr  Cr2  1  0.87  0.42  0.4  1.0
  Cr  Cr3  1  0.53  0.42  0.85  1.0
  Cr  Cr4  1  0.86  0.14  0.66  1.0
  Cr  Cr5  1  0.51  0.14  0.11  1.0
  Cr  Cr6  1  0.57  0.42  0.35  1.0
  Cr  Cr7  1  0.22  0.42  0.42  1.0

data_ZrCr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.56
_cell_length_b   5.39
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrCr2
_chemical_formula_sum   'Zr4 Cr8'
_cell_volume   184.66
_cell_formula_units_Z   4
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  2  0.36  0.2  0.03  1.0
  Zr  Zr1  2  0.36  0.89  0.72  1.0
  Cr  Cr2  2  0.36  0.13  0.4  1.0
  Cr  Cr3  2  0.36  0.16  0.91  1.0
  Cr  Cr4  2  0.36  0.47  0.34  1.0
  Cr  Cr5  2  0.36  0.82  0.35  1.0

Zr Zr Zr Zr Cr Cr Cr Cr Cr Cr Cr Cr
Zr Zr Zr Zr Cr Cr Cr Cr Cr Cr Cr Cr 0 8 o o o 1 5 o o o 1 9 o o o 2 10 o o o 2 6 o o o 3 7 o o o 4 5 - o o 4 9 o o o 5 9 o o o 6 10 o o o 6 11 + o o 10 11 o o o 