data_KMgFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.71
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   96.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgFe2
_chemical_formula_sum   'K1 Mg1 Fe2'
_cell_volume   94.52
_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  0.03  0.0  0.49  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.06  0.36  0.9  1.0
  Fe  Fe1  1  0.0  0.36  0.07  1.0

data_KMgFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.71
_cell_length_c   7.02
_cell_angle_alpha   90.0
_cell_angle_beta   96.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgFe2
_chemical_formula_sum   'K1 Mg1 Fe2'
_cell_volume   94.52
_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  0.03  0.0  0.49  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.36  0.07  1.0
  Fe  Fe3  1  0.06  0.36  0.9  1.0

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