data_BeSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   152.39
_cell_angle_beta   137.6
_cell_angle_gamma   51.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi2Hg
_chemical_formula_sum   'Be1 Si2 Hg1'
_cell_volume   63.65
_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
  Si  Si2  1  0.0  0.13  0.17  1.0
  Si  Si3  1  0.41  0.0  0.14  1.0
  Hg  Hg1  1  0.0  0.0  0.31  1.0

data_BeSi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.26
_cell_length_c   5.89
_cell_angle_alpha   111.2
_cell_angle_beta   103.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi2Hg
_chemical_formula_sum   'Be1 Si2 Hg1'
_cell_volume   63.65
_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
  Si  Si1  1  0.26  0.86  0.26  1.0
  Si  Si2  1  0.83  0.97  0.97  1.0
  Hg  Hg3  1  0.69  0.69  0.69  1.0

Be Si Si Hg
Be Si Si Hg 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 