data_Sc2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.45
_cell_angle_alpha   104.68
_cell_angle_beta   104.68
_cell_angle_gamma   56.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgBr
_chemical_formula_sum   'Sc2 Hg1 Br1'
_cell_volume   94.51
_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  Sc2  1  0.69  0.0  0.85  1.0
  Sc  Sc3  1  0.2  0.0  0.28  1.0
  Hg  Hg1  1  0.44  0.0  0.57  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sc2HgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.99
_cell_length_c   7.45
_cell_angle_alpha   104.68
_cell_angle_beta   90.0
_cell_angle_gamma   118.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgBr
_chemical_formula_sum   'Sc2 Hg1 Br1'
_cell_volume   94.51
_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  0.31  0.15  1.0
  Sc  Sc1  1  0.0  0.8  0.72  1.0
  Hg  Hg2  1  0.0  0.56  0.43  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sc Sc Hg Br