data_KBeFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33
_cell_length_b   9.33
_cell_length_c   9.33
_cell_angle_alpha   16.85
_cell_angle_beta   16.85
_cell_angle_gamma   16.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeFe2
_chemical_formula_sum   'K1 Be1 Fe2'
_cell_volume   59.49
_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
  K  K3  1  0.0  0.0  0.79  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.09  1.0
  Fe  Fe2  1  0.0  0.0  0.5  1.0

data_KBeFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   2.73
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBeFe2
_chemical_formula_sum   'K2 Be2 Fe4'
_cell_volume   118.97
_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
  K  K0  2  0.0  0.0  0.21  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.5  1.0
  Fe  Fe3  2  0.0  0.0  0.91  1.0

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