data_KMg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   3.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Br
_chemical_formula_sum   'K1 Mg2 Br1'
_cell_volume   139.45
_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  K1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.53  0.91  0.95  1.0
  Mg  Mg3  1  0.53  0.09  0.95  1.0
  Br  Br0  1  0.07  0.0  0.0  1.0

data_KMg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   6.13
_cell_length_c   6.59
_cell_angle_alpha   117.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg2Br
_chemical_formula_sum   'K1 Mg2 Br1'
_cell_volume   139.45
_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  K0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.95  0.09  0.62  1.0
  Mg  Mg2  1  0.95  0.91  0.45  1.0
  Br  Br3  1  0.0  0.0  0.07  1.0

K Mg Mg Br