data_BaHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.51
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Se
_chemical_formula_sum   'Ba1 Hg2 Se1'
_cell_volume   129.01
_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  0.68  0.25  0.1  1.0
  Hg  Hg1  1  0.36  0.0  0.66  1.0
  Hg  Hg2  1  0.61  0.25  0.57  1.0
  Se  Se3  1  0.9  0.0  0.94  1.0

data_BaHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.51
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Se
_chemical_formula_sum   'Ba1 Hg2 Se1'
_cell_volume   129.01
_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  0.68  0.25  0.1  1.0
  Hg  Hg1  1  0.36  0.0  0.66  1.0
  Hg  Hg2  1  0.61  0.25  0.57  1.0
  Se  Se3  1  0.9  0.0  0.94  1.0

Ba Hg Hg Se
Ba Hg Hg Se 0 3 o o - 1 2 o o o 