data_ScHg2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   29.59
_cell_angle_beta   29.59
_cell_angle_gamma   29.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2P
_chemical_formula_sum   'Sc1 Hg2 P1'
_cell_volume   96.57
_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  0.07  1.0
  Hg  Hg0  1  0.0  0.0  0.86  1.0
  Hg  Hg1  1  0.0  0.0  0.67  1.0
  P  P2  1  0.0  0.0  0.2  1.0

data_ScHg2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.77
_cell_length_b   3.91
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   107.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScHg2P
_chemical_formula_sum   'Sc2 Hg4 P2'
_cell_volume   193.15
_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  0.0  0.0  0.93  1.0
  Hg  Hg1  2  0.0  0.0  0.14  1.0
  Hg  Hg2  2  0.0  0.0  0.33  1.0
  P  P3  2  0.0  0.0  0.8  1.0

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