data_KBeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeCl2
_chemical_formula_sum   'K1 Be1 Cl2'
_cell_volume   89.21
_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  0.51  0.51  0.0  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.0  0.51  0.77  1.0
  Cl  Cl2  1  0.51  0.0  0.77  1.0

data_KBeCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBeCl2
_chemical_formula_sum   'K2 Be2 Cl4'
_cell_volume   178.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.01  0.5  -0.0  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Cl  Cl2  4  0.26  0.26  0.77  1.0

K Be Cl Cl
K Be Cl Cl 0 2 o o - 0 2 + o - 0 3 o o - 0 3 o + - 1 3 - o - 1 3 o o - 1 2 o - - 1 2 o o - 