data_NaHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.63
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHg2As
_chemical_formula_sum   'Na1 Hg2 As1'
_cell_volume   94.9
_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
  Na  Na3  1  0.85  0.0  0.37  1.0
  Hg  Hg1  1  0.4  0.0  0.0  1.0
  Hg  Hg2  1  0.48  0.32  0.65  1.0
  As  As0  1  0.22  0.32  0.57  1.0

data_NaHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.63
_cell_length_c   6.51
_cell_angle_alpha   90.0
_cell_angle_beta   100.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHg2As
_chemical_formula_sum   'Na1 Hg2 As1'
_cell_volume   94.9
_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
  Na  Na0  1  0.85  0.0  0.37  1.0
  Hg  Hg1  1  0.4  0.0  0.0  1.0
  Hg  Hg2  1  0.48  0.32  0.65  1.0
  As  As3  1  0.22  0.32  0.57  1.0

Na Hg Hg As
Na Hg Hg As 0 1 o o o 0 1 + o o 0 3 + o o 1 3 o o - 1 1 + o o 1 2 o o - 2 3 o o o 