data_ZrCr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   145.14
_cell_angle_beta   131.54
_cell_angle_gamma   61.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Fe
_chemical_formula_sum   'Zr1 Cr2 Fe1'
_cell_volume   55.35
_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  0.37  1.0
  Cr  Cr0  1  0.52  0.0  0.12  1.0
  Cr  Cr1  1  0.0  0.08  0.25  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_ZrCr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.17
_cell_length_c   5.08
_cell_angle_alpha   114.23
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Fe
_chemical_formula_sum   'Zr1 Cr2 Fe1'
_cell_volume   55.35
_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  0.0  0.37  0.37  1.0
  Cr  Cr1  1  0.0  0.12  0.6  1.0
  Cr  Cr2  1  0.92  0.16  0.16  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Zr Cr Cr Fe