data_KMgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   7.57
_cell_angle_alpha   106.11
_cell_angle_beta   106.11
_cell_angle_gamma   58.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgBr2
_chemical_formula_sum   'K1 Mg1 Br2'
_cell_volume   135.15
_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  0.92  0.0  0.59  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.2  0.0  0.63  1.0
  Br  Br1  1  0.64  0.0  0.55  1.0

data_KMgBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.71
_cell_length_c   7.57
_cell_angle_alpha   106.11
_cell_angle_beta   90.0
_cell_angle_gamma   119.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgBr2
_chemical_formula_sum   'K1 Mg1 Br2'
_cell_volume   135.15
_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  0.08  0.41  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.36  0.45  1.0
  Br  Br3  1  0.0  0.8  0.37  1.0

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