data_BeCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.07
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrHg2
_chemical_formula_sum   'Be1 Cr1 Hg2'
_cell_volume   64.63
_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  0.32  0.0  0.72  1.0
  Hg  Hg2  1  0.79  0.04  0.13  1.0
  Hg  Hg3  1  0.76  0.04  0.32  1.0

data_BeCrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.07
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   104.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrHg2
_chemical_formula_sum   'Be1 Cr1 Hg2'
_cell_volume   64.63
_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  0.32  0.0  0.72  1.0
  Hg  Hg2  1  0.76  0.04  0.32  1.0
  Hg  Hg3  1  0.79  0.04  0.13  1.0

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