data_ZrZnCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnCr2
_chemical_formula_sum   'Zr1 Zn1 Cr2'
_cell_volume   59.99
_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  0.54  0.0  0.05  1.0
  Zn  Zn2  1  0.0  0.0  0.59  1.0
  Cr  Cr0  1  0.0  0.0  0.41  1.0
  Cr  Cr1  1  0.54  0.0  0.72  1.0

data_ZrZnCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnCr2
_chemical_formula_sum   'Zr1 Zn1 Cr2'
_cell_volume   59.99
_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  Zr0  1  0.54  0.0  0.05  1.0
  Zn  Zn1  1  0.0  0.0  0.59  1.0
  Cr  Cr2  1  0.0  0.0  0.41  1.0
  Cr  Cr3  1  0.54  0.0  0.72  1.0

Zr Zn Cr Cr
Zr Zn Cr Cr 0 0 + + o 0 0 o + o 0 0 + o o 0 3 o o - 1 3 - o o 1 3 o o o 1 2 o o o 