data_LiCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrHg2
_chemical_formula_sum   'Li1 Cr1 Hg2'
_cell_volume   72.67
_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
  Li  Li3  1  0.0  0.0  0.37  1.0
  Cr  Cr0  1  0.99  0.0  0.33  1.0
  Hg  Hg1  1  0.0  0.0  0.3  1.0
  Hg  Hg2  1  0.99  0.0  0.44  1.0

data_LiCrHg2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   LiCrHg2
_chemical_formula_sum   'Li1 Cr1 Hg2'
_cell_volume   72.7
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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
  Li  Li0  1  0.0  0.0  0.37  1.0
  Cr  Cr1  1  0.0  0.0  0.33  1.0
  Hg  Hg2  1  0.0  0.0  0.3  1.0
  Hg  Hg3  1  0.0  0.0  0.44  1.0

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