data_K2BeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BeBr
_chemical_formula_sum   'K2 Be1 Br1'
_cell_volume   156.38
_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  0.0  0.0  0.85  1.0
  K  K3  1  0.27  0.0  0.49  1.0
  Be  Be0  1  0.0  0.0  0.39  1.0
  Br  Br1  1  0.27  0.0  0.89  1.0

data_K2BeBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K2BeBr
_chemical_formula_sum   'K2 Be1 Br1'
_cell_volume   156.45
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.85  1.0
  K  K1  1  0.27  0.0  0.49  1.0
  Be  Be2  1  0.0  0.0  0.39  1.0
  Br  Br3  1  0.27  0.0  0.89  1.0

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