data_Sc2HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   142.16
_cell_angle_beta   126.07
_cell_angle_gamma   67.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgMo
_chemical_formula_sum   'Sc2 Hg1 Mo1'
_cell_volume   79.07
_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  0.77  0.0  0.08  1.0
  Sc  Sc3  1  0.0  0.47  0.44  1.0
  Hg  Hg0  1  0.0  0.0  0.53  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_Sc2HgMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.94
_cell_length_c   5.45
_cell_angle_alpha   116.96
_cell_angle_beta   108.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgMo
_chemical_formula_sum   'Sc2 Hg1 Mo1'
_cell_volume   79.07
_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  0.56  0.03  0.03  1.0
  Sc  Sc1  1  0.69  0.92  0.69  1.0
  Hg  Hg2  1  0.47  0.47  0.47  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Sc Sc Hg Mo