data_Zr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cr
_chemical_formula_sum   'Zr8 Cr4'
_cell_volume   237.5
_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  Zr4  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.0  0.0  0.25  1.0
  Zr  Zr6  1  0.0  0.74  0.37  1.0
  Zr  Zr7  1  0.67  0.05  0.37  1.0
  Zr  Zr8  1  0.51  0.87  0.12  1.0
  Zr  Zr9  1  0.33  0.05  0.37  1.0
  Zr  Zr10  1  0.18  0.87  0.12  1.0
  Zr  Zr11  1  0.84  0.18  0.12  1.0
  Cr  Cr0  1  0.0  0.28  0.63  1.0
  Cr  Cr1  1  0.0  0.28  0.62  1.0
  Cr  Cr2  1  0.84  0.64  0.88  1.0
  Cr  Cr3  1  0.84  0.64  0.87  1.0

data_Zr2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cr
_chemical_formula_sum   'Zr8 Cr4'
_cell_volume   237.5
_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  Zr0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.25  1.0
  Zr  Zr2  1  0.0  0.74  0.37  1.0
  Zr  Zr3  1  0.18  0.87  0.12  1.0
  Zr  Zr4  1  0.33  0.05  0.37  1.0
  Zr  Zr5  1  0.51  0.87  0.12  1.0
  Zr  Zr6  1  0.67  0.05  0.37  1.0
  Zr  Zr7  1  0.84  0.18  0.12  1.0
  Cr  Cr8  1  0.0  0.28  0.62  1.0
  Cr  Cr9  1  0.0  0.28  0.63  1.0
  Cr  Cr10  1  0.84  0.64  0.87  1.0
  Cr  Cr11  1  0.84  0.64  0.88  1.0

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