data_KBaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.64
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaBe2
_chemical_formula_sum   'K1 Ba1 Be2'
_cell_volume   146.48
_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  0.0  0.0  1.0
  Ba  Ba0  1  0.0  0.0  0.94  1.0
  Be  Be1  1  0.0  0.32  0.02  1.0
  Be  Be2  1  0.0  0.32  0.86  1.0

data_KBaBe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.64
_cell_length_b   4.0
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KBaBe2
_chemical_formula_sum   'K1 Ba1 Be2'
_cell_volume   146.48
_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  0.0  1.0
  Ba  Ba1  1  0.0  0.0  0.94  1.0
  Be  Be2  1  0.32  0.0  0.02  1.0
  Be  Be3  1  0.32  0.0  0.86  1.0

K Ba Be Be
K Ba Be Be 0 1 o o - 0 2 o o o 2 3 o o - 