data_KBe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   7.01
_cell_angle_alpha   91.2
_cell_angle_beta   91.2
_cell_angle_gamma   54.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Br
_chemical_formula_sum   'K1 Be2 Br1'
_cell_volume   97.62
_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  0.1  0.0  0.55  1.0
  Be  Be0  1  0.91  0.0  0.22  1.0
  Be  Be1  1  0.63  0.0  0.97  1.0
  Br  Br2  1  0.41  0.0  0.78  1.0

data_KBe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.15
_cell_length_c   7.01
_cell_angle_alpha   91.2
_cell_angle_beta   90.0
_cell_angle_gamma   117.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2Br
_chemical_formula_sum   'K1 Be2 Br1'
_cell_volume   97.62
_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  0.9  0.45  1.0
  Be  Be1  1  0.0  0.09  0.78  1.0
  Be  Be2  1  0.0  0.37  0.03  1.0
  Br  Br3  1  0.0  0.59  0.22  1.0

K Be Be Br