data_BeCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76
_cell_length_b   8.76
_cell_length_c   8.76
_cell_angle_alpha   19.45
_cell_angle_beta   19.45
_cell_angle_gamma   19.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrHg2
_chemical_formula_sum   'Be1 Cr1 Hg2'
_cell_volume   65.22
_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
  Cr  Cr1  1  0.0  0.0  0.89  1.0
  Hg  Hg2  1  0.0  0.0  0.58  1.0
  Hg  Hg3  1  0.0  0.0  0.2  1.0

data_BeCrHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.13
_cell_length_b   2.96
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   101.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCrHg2
_chemical_formula_sum   'Be2 Cr2 Hg4'
_cell_volume   130.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.11  1.0
  Hg  Hg2  2  0.0  0.0  0.8  1.0
  Hg  Hg3  2  0.0  0.0  0.42  1.0

Be Cr Hg Hg
Be Cr Hg Hg 0 1 o o - 0 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 