data_BeInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   7.19
_cell_angle_alpha   104.29
_cell_angle_beta   104.29
_cell_angle_gamma   48.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInHg2
_chemical_formula_sum   'Be1 In1 Hg2'
_cell_volume   88.04
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  In  In3  1  0.76  0.0  0.46  1.0
  Hg  Hg1  1  0.04  0.0  0.31  1.0
  Hg  Hg2  1  0.49  0.0  0.61  1.0

data_BeInHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.11
_cell_length_c   7.19
_cell_angle_alpha   104.29
_cell_angle_beta   90.0
_cell_angle_gamma   114.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeInHg2
_chemical_formula_sum   'Be1 In1 Hg2'
_cell_volume   88.04
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.24  0.54  1.0
  Hg  Hg2  1  0.0  0.51  0.39  1.0
  Hg  Hg3  1  0.0  0.96  0.69  1.0

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