data_KBeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   151.77
_cell_angle_beta   146.87
_cell_angle_gamma   44.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeBr2
_chemical_formula_sum   'K1 Be1 Br2'
_cell_volume   107.75
_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  K3  1  0.0  0.13  0.78  1.0
  Be  Be0  1  0.0  0.0  0.93  1.0
  Br  Br1  1  0.0  0.13  0.89  1.0
  Br  Br2  1  0.0  0.0  0.19  1.0

data_KBeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.26
_cell_length_c   7.48
_cell_angle_alpha   106.56
_cell_angle_beta   104.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeBr2
_chemical_formula_sum   'K1 Be1 Br2'
_cell_volume   107.75
_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  0.22  0.35  0.35  1.0
  Be  Be1  1  0.07  0.07  0.07  1.0
  Br  Br2  1  0.11  0.24  0.24  1.0
  Br  Br3  1  0.81  0.81  0.81  1.0

K Be Br Br
K Be Br Br 0 2 o o o 1 2 o o o 1 3 o o + 