data_K2MgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   144.43
_cell_angle_beta   117.02
_cell_angle_gamma   74.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MgBr
_chemical_formula_sum   'K2 Mg1 Br1'
_cell_volume   193.29
_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  0.21  0.0  0.5  1.0
  K  K2  1  0.0  0.78  0.27  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.77  1.0

data_K2MgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   62.98
_cell_angle_beta   72.22
_cell_angle_gamma   72.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MgBr
_chemical_formula_sum   'K2 Mg1 Br1'
_cell_volume   193.29
_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  0.27  -0.0  0.52  1.0
  K  K1  1  0.29  0.21  0.5  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.77  0.0  0.23  1.0

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