data_Sr3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   147.58
_cell_angle_beta   130.84
_cell_angle_gamma   60.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Hg
_chemical_formula_sum   'Sr3 Hg1'
_cell_volume   173.76
_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
  Sr  Sr1  1  0.11  0.0  0.97  1.0
  Sr  Sr2  1  0.0  0.14  0.57  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.54  1.0

data_Sr3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   6.29
_cell_length_c   7.56
_cell_angle_alpha   114.58
_cell_angle_beta   106.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3Hg
_chemical_formula_sum   'Sr3 Hg1'
_cell_volume   173.76
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.0  0.97  0.86  1.0
  Sr  Sr2  1  0.86  0.42  0.42  1.0
  Hg  Hg3  1  0.0  0.54  0.54  1.0

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