data_LaCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.08
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   91.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr2Hg
_chemical_formula_sum   'La1 Cr2 Hg1'
_cell_volume   76.25
_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
  La  La3  1  0.45  0.0  0.75  1.0
  Cr  Cr0  1  0.84  0.54  0.29  1.0
  Cr  Cr1  1  0.52  0.0  0.32  1.0
  Hg  Hg2  1  0.99  0.54  0.37  1.0

data_LaCr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.13
_cell_length_c   7.9
_cell_angle_alpha   91.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr2Hg
_chemical_formula_sum   'La1 Cr2 Hg1'
_cell_volume   76.25
_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
  La  La0  1  0.0  0.55  0.25  1.0
  Cr  Cr1  1  0.0  0.48  0.68  1.0
  Cr  Cr2  1  0.46  0.16  0.71  1.0
  Hg  Hg3  1  0.46  0.01  0.63  1.0

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