data_SrMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   4.79
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   101.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMn2Hg
_chemical_formula_sum   'Sr1 Mn2 Hg1'
_cell_volume   100.02
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.41  0.4  0.04  1.0
  Mn  Mn2  1  1.0  0.4  0.75  1.0
  Hg  Hg0  1  0.21  0.0  0.9  1.0

data_SrMn2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.79
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   101.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMn2Hg
_chemical_formula_sum   'Sr1 Mn2 Hg1'
_cell_volume   100.02
_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
  Mn  Mn1  1  0.41  0.4  0.04  1.0
  Mn  Mn2  1  1.0  0.4  0.75  1.0
  Hg  Hg3  1  0.21  0.0  0.9  1.0

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