data_BaCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   6.24
_cell_angle_alpha   105.29
_cell_angle_beta   105.29
_cell_angle_gamma   37.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Hg
_chemical_formula_sum   'Ba1 Cr2 Hg1'
_cell_volume   98.75
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.79  0.0  0.41  1.0
  Cr  Cr2  1  0.25  0.0  0.59  1.0
  Hg  Hg3  1  0.02  0.0  1.0  1.0

data_BaCr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.17
_cell_length_c   6.24
_cell_angle_alpha   105.29
_cell_angle_beta   90.0
_cell_angle_gamma   108.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Hg
_chemical_formula_sum   'Ba1 Cr2 Hg1'
_cell_volume   98.75
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.21  0.59  1.0
  Cr  Cr2  1  0.0  0.75  0.41  1.0
  Hg  Hg3  1  0.0  0.98  0.0  1.0

Ba Cr Cr Hg