data_Ba2CrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85
_cell_length_b   6.85
_cell_length_c   6.85
_cell_angle_alpha   145.75
_cell_angle_beta   131.64
_cell_angle_gamma   60.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrHg
_chemical_formula_sum   'Ba2 Cr1 Hg1'
_cell_volume   133.76
_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  0.29  1.0
  Ba  Ba1  1  0.0  0.8  0.65  1.0
  Cr  Cr2  1  0.0  0.0  0.32  1.0
  Hg  Hg3  1  0.02  0.0  0.56  1.0

data_Ba2CrHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.61
_cell_length_c   6.85
_cell_angle_alpha   114.18
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrHg
_chemical_formula_sum   'Ba2 Cr1 Hg1'
_cell_volume   133.76
_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  0.29  0.29  1.0
  Ba  Ba1  1  0.2  0.84  0.84  1.0
  Cr  Cr2  1  0.0  0.32  0.32  1.0
  Hg  Hg3  1  0.0  0.56  0.55  1.0

Ba Ba Cr Hg
Ba Ba Cr Hg 0 2 o o o 0 3 o o o 1 3 o + o 2 3 o o o 