data_KBeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   3.5
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   96.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeNi2
_chemical_formula_sum   'K1 Be1 Ni2'
_cell_volume   65.82
_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  K1  1  0.88  0.0  0.59  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.95  0.75  0.14  1.0
  Ni  Ni3  1  0.81  0.75  0.03  1.0

data_KBeNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   3.5
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   96.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeNi2
_chemical_formula_sum   'K1 Be1 Ni2'
_cell_volume   65.82
_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  0.88  0.0  0.59  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.81  0.75  0.03  1.0
  Ni  Ni3  1  0.95  0.75  0.14  1.0

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