data_ScHgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   146.61
_cell_angle_beta   146.61
_cell_angle_gamma   47.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHgAs
_chemical_formula_sum   'Sc1 Hg1 As1'
_cell_volume   84.86
_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  0.0  0.0  0.87  1.0
  Hg  Hg1  1  0.0  0.0  0.01  1.0
  As  As0  1  0.0  0.0  0.1  1.0

data_ScHgAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   113.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScHgAs
_chemical_formula_sum   'Sc2 Hg2 As2'
_cell_volume   169.71
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.37  0.5  0.87  1.0
  Hg  Hg1  2  0.01  0.0  0.01  1.0
  As  As2  2  0.1  0.0  0.1  1.0

Sc Hg As