data_ScMnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.55
_cell_angle_alpha   102.35
_cell_angle_beta   102.35
_cell_angle_gamma   40.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnHg2
_chemical_formula_sum   'Sc1 Mn1 Hg2'
_cell_volume   84.12
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.98  0.0  0.7  1.0
  Hg  Hg0  1  0.33  0.0  0.99  1.0
  Hg  Hg1  1  0.63  0.0  0.42  1.0

data_ScMnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.91
_cell_length_c   5.55
_cell_angle_alpha   102.35
_cell_angle_beta   90.0
_cell_angle_gamma   110.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnHg2
_chemical_formula_sum   'Sc1 Mn1 Hg2'
_cell_volume   84.12
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.02  0.3  1.0
  Hg  Hg2  1  0.0  0.37  0.58  1.0
  Hg  Hg3  1  0.0  0.67  0.01  1.0

Sc Mn Hg Hg
Sc Mn Hg Hg 0 1 - o - 0 2 o o - 1 3 o o o 