data_KMg2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.55
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Be
_chemical_formula_sum   'K1 Mg2 Be1'
_cell_volume   100.14
_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  K1  1  0.0  0.0  0.6  1.0
  Mg  Mg2  1  0.53  0.77  0.71  1.0
  Mg  Mg3  1  0.53  0.77  0.5  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_KMg2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.55
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Be
_chemical_formula_sum   'K1 Mg2 Be1'
_cell_volume   100.14
_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  0.0  0.6  1.0
  Mg  Mg1  1  0.53  0.77  0.5  1.0
  Mg  Mg2  1  0.53  0.77  0.71  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

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