data_CrFe3Sb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe3Sb4
_chemical_formula_sum   'Cr1 Fe3 Sb4'
_cell_volume   143.45
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.2  1.0
  Fe  Fe2  1  0.0  0.0  0.71  1.0
  Fe  Fe3  1  0.0  0.0  0.69  1.0
  Sb  Sb4  1  0.0  0.3  0.95  1.0
  Sb  Sb5  1  0.0  0.3  0.91  1.0
  Sb  Sb6  1  1.0  0.15  0.46  1.0
  Sb  Sb7  1  1.0  0.15  0.49  1.0

data_CrFe3Sb4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.99
_cell_length_b   6.91
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrFe3Sb4
_chemical_formula_sum   'Cr2 Fe6 Sb8'
_cell_volume   286.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.2  1.0
  Fe  Fe2  2  0.0  0.0  0.69  1.0
  Fe  Fe3  2  0.0  0.0  0.71  1.0
  Sb  Sb4  2  0.15  0.0  0.46  1.0
  Sb  Sb5  2  0.15  0.0  0.49  1.0
  Sb  Sb6  2  0.3  0.0  0.91  1.0
  Sb  Sb7  2  0.3  0.0  0.95  1.0

Cr Fe Fe Fe Sb Sb Sb Sb
Cr Fe Fe Fe Sb Sb Sb Sb 0 5 o o - 0 4 o o - 0 1 o o o 2 3 o o o 4 5 o o o 6 7 o o o 