data_InHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgAs2
_chemical_formula_sum   'In1 Hg1 As2'
_cell_volume   113.49
_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
  In  In3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.04  1.0
  As  As0  1  0.87  0.87  0.26  1.0
  As  As1  1  0.87  0.87  0.81  1.0

data_InHgAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InHgAs2
_chemical_formula_sum   'In2 Hg2 As4'
_cell_volume   226.99
_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
  In  In0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.04  1.0
  As  As2  2  0.37  0.5  0.26  1.0
  As  As3  2  0.37  0.5  0.81  1.0

In Hg As As
In Hg As As 0 1 o o o 0 2 - - o 0 3 - - - 1 2 - - o 1 3 - - - 