data_KBeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.76
_cell_angle_alpha   109.64
_cell_angle_beta   109.64
_cell_angle_gamma   58.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeHg2
_chemical_formula_sum   'K1 Be1 Hg2'
_cell_volume   110.56
_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  0.66  0.0  0.12  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.06  0.0  0.62  1.0
  Hg  Hg2  1  0.27  0.0  0.61  1.0

data_KBeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.55
_cell_length_c   6.76
_cell_angle_alpha   109.64
_cell_angle_beta   90.0
_cell_angle_gamma   119.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBeHg2
_chemical_formula_sum   'K1 Be1 Hg2'
_cell_volume   110.56
_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  0.34  0.88  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.73  0.39  1.0
  Hg  Hg3  1  0.0  0.94  0.38  1.0

K Be Hg Hg
K Be Hg Hg 0 1 + o o 2 3 o o o 