data_KFe2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   154.17
_cell_angle_beta   128.76
_cell_angle_gamma   58.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Re
_chemical_formula_sum   'K1 Fe2 Re1'
_cell_volume   63.8
_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  K2  1  0.0  0.0  0.96  1.0
  Fe  Fe0  1  0.0  0.0  0.1  1.0
  Fe  Fe1  1  0.28  0.0  0.04  1.0
  Re  Re3  1  0.0  0.48  0.93  1.0

data_KFe2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.96
_cell_length_c   5.74
_cell_angle_alpha   115.62
_cell_angle_beta   102.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Re
_chemical_formula_sum   'K1 Fe2 Re1'
_cell_volume   63.8
_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  K0  1  0.0  0.96  0.96  1.0
  Fe  Fe1  1  0.0  0.04  0.76  1.0
  Fe  Fe2  1  0.0  0.1  0.1  1.0
  Re  Re3  1  0.52  0.45  0.45  1.0

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