data_BeFeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   26.41
_cell_angle_beta   26.41
_cell_angle_gamma   26.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFeSb2
_chemical_formula_sum   'Be1 Fe1 Sb2'
_cell_volume   70.16
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.68  1.0
  Sb  Sb2  1  0.0  0.0  0.31  1.0
  Sb  Sb3  1  0.0  0.0  0.06  1.0

data_BeFeSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.84
_cell_length_b   3.37
_cell_length_c   7.38
_cell_angle_alpha   90.0
_cell_angle_beta   105.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeFeSb2
_chemical_formula_sum   'Be2 Fe2 Sb4'
_cell_volume   140.32
_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
  Be  Be0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.32  1.0
  Sb  Sb2  2  0.0  0.0  0.69  1.0
  Sb  Sb3  2  0.0  0.0  0.94  1.0

Be Fe Sb Sb
Be Fe Sb Sb 0 3 o o o 0 1 o o - 1 2 o o o 1 3 o o + 2 3 o o o 