data_Zr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   7.05
_cell_angle_alpha   106.46
_cell_angle_beta   106.46
_cell_angle_gamma   33.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cr
_chemical_formula_sum   'Zr4 Cr2'
_cell_volume   116.28
_cell_formula_units_Z   2
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  0.41  0.0  0.93  1.0
  Zr  Zr3  1  0.38  0.0  0.58  1.0
  Zr  Zr4  1  0.53  0.0  0.61  1.0
  Zr  Zr5  1  0.34  0.0  0.15  1.0
  Cr  Cr0  1  0.2  0.0  0.62  1.0
  Cr  Cr1  1  0.45  0.0  0.17  1.0

data_Zr2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.59
_cell_length_c   7.05
_cell_angle_alpha   106.46
_cell_angle_beta   90.0
_cell_angle_gamma   106.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Cr
_chemical_formula_sum   'Zr4 Cr2'
_cell_volume   116.28
_cell_formula_units_Z   2
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  0.47  0.39  1.0
  Zr  Zr1  1  0.0  0.59  0.07  1.0
  Zr  Zr2  1  0.0  0.62  0.42  1.0
  Zr  Zr3  1  0.0  0.66  0.85  1.0
  Cr  Cr4  1  0.0  0.55  0.83  1.0
  Cr  Cr5  1  0.0  0.8  0.38  1.0

Zr Zr Zr Zr Cr Cr
Zr Zr Zr Zr Cr Cr 0 3 o o + 0 5 o o + 1 2 o o o 1 4 o o o 3 5 o o o 