data_KMg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   126.45
_cell_angle_beta   126.45
_cell_angle_gamma   79.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Br
_chemical_formula_sum   'K1 Mg2 Br1'
_cell_volume   132.91
_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  0.0  0.69  0.3  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.69  0.0  0.3  1.0

data_KMg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.97
_cell_angle_alpha   116.77
_cell_angle_beta   116.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Br
_chemical_formula_sum   'K1 Mg2 Br1'
_cell_volume   132.91
_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  0.6  0.6  0.6  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.61  0.3  0.61  1.0
  Br  Br3  1  0.3  0.61  0.61  1.0

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