data_BeCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.3
_cell_angle_alpha   104.62
_cell_angle_beta   104.62
_cell_angle_gamma   39.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrHg2
_chemical_formula_sum   'Be1 Cr1 Hg2'
_cell_volume   71.36
_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  0.67  0.0  0.55  1.0
  Hg  Hg2  1  0.1  0.0  0.19  1.0
  Hg  Hg3  1  0.25  0.0  0.91  1.0

data_BeCrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.67
_cell_length_c   5.3
_cell_angle_alpha   104.62
_cell_angle_beta   90.0
_cell_angle_gamma   109.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrHg2
_chemical_formula_sum   'Be1 Cr1 Hg2'
_cell_volume   71.36
_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  0.33  0.45  1.0
  Hg  Hg2  1  0.0  0.75  0.09  1.0
  Hg  Hg3  1  0.0  0.9  0.81  1.0

Be Cr Hg Hg