data_SrHg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   3.87
_cell_angle_alpha   106.99
_cell_angle_beta   106.99
_cell_angle_gamma   124.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2B
_chemical_formula_sum   'Sr1 Hg2 B1'
_cell_volume   103.8
_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
  Sr  Sr3  1  0.01  0.0  0.0  1.0
  Hg  Hg1  1  0.28  0.87  0.51  1.0
  Hg  Hg2  1  0.28  0.13  0.51  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SrHg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   4.67
_cell_length_c   6.48
_cell_angle_alpha   110.79
_cell_angle_beta   106.99
_cell_angle_gamma   91.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHg2B
_chemical_formula_sum   'Sr1 Hg2 B1'
_cell_volume   103.8
_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
  Sr  Sr0  1  -0.0  0.0  0.01  1.0
  Hg  Hg1  1  0.37  0.87  0.15  1.0
  Hg  Hg2  1  0.64  0.13  0.42  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sr Hg Hg B
Sr Hg Hg B 0 3 o o o 0 2 o o o 1 2 o + o 2 3 o o o 