data_KBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Fe
_chemical_formula_sum   'K1 Be2 Fe1'
_cell_volume   60.45
_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
  K  K3  1  0.0  0.0  0.72  1.0
  Be  Be0  1  0.4  0.4  0.85  1.0
  Be  Be1  1  0.0  0.0  0.96  1.0
  Fe  Fe2  1  0.4  0.4  0.98  1.0

data_KBe2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBe2Fe
_chemical_formula_sum   'K2 Be4 Fe2'
_cell_volume   120.91
_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  0.72  1.0
  Be  Be1  2  0.0  0.0  0.96  1.0
  Be  Be2  2  0.4  0.0  0.85  1.0
  Fe  Fe3  2  0.4  0.0  0.98  1.0

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