data_KBeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   6.26
_cell_angle_alpha   106.38
_cell_angle_beta   106.38
_cell_angle_gamma   59.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeCu2
_chemical_formula_sum   'K1 Be1 Cu2'
_cell_volume   83.45
_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  0.0  0.96  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.33  0.0  0.7  1.0
  Cu  Cu2  1  0.69  0.0  0.22  1.0

data_KBeCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.05
_cell_length_c   6.26
_cell_angle_alpha   106.38
_cell_angle_beta   90.0
_cell_angle_gamma   119.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeCu2
_chemical_formula_sum   'K1 Be1 Cu2'
_cell_volume   83.45
_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  0.49  0.04  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.31  0.78  1.0
  Cu  Cu3  1  0.0  0.67  0.3  1.0

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