data_Sr2MnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   7.84
_cell_angle_alpha   101.87
_cell_angle_beta   101.87
_cell_angle_gamma   47.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MnHg
_chemical_formula_sum   'Sr2 Mn1 Hg1'
_cell_volume   141.84
_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  Sr2  1  0.96  0.0  0.75  1.0
  Sr  Sr3  1  0.41  0.0  0.89  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.68  0.0  0.82  1.0

data_Sr2MnHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   5.0
_cell_length_c   7.84
_cell_angle_alpha   101.87
_cell_angle_beta   90.0
_cell_angle_gamma   113.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MnHg
_chemical_formula_sum   'Sr2 Mn1 Hg1'
_cell_volume   141.84
_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  0.04  0.25  1.0
  Sr  Sr1  1  0.0  0.59  0.11  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.32  0.18  1.0

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