data_HgAs4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   99.39
_cell_angle_beta   99.39
_cell_angle_gamma   132.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAs4
_chemical_formula_sum   'Hg1 As4'
_cell_volume   121.26
_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
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  As  As0  1  0.03  0.06  0.0  1.0
  As  As1  1  0.06  0.26  0.0  1.0
  As  As2  1  0.61  0.59  0.28  1.0
  As  As3  1  0.59  0.39  0.28  1.0

data_HgAs4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   80.61
_cell_angle_beta   66.17
_cell_angle_gamma   66.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgAs4
_chemical_formula_sum   'Hg1 As4'
_cell_volume   121.26
_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
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.06  0.0  0.97  1.0
  As  As2  1  0.11  0.28  0.2  1.0
  As  As3  1  0.26  0.0  0.8  1.0
  As  As4  1  0.31  0.28  0.03  1.0

Hg As As As As
Hg As As As As 0 1 o o o 1 2 o o o 3 4 o o o 