data_NaHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   146.18
_cell_angle_beta   133.29
_cell_angle_gamma   58.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgAs2
_chemical_formula_sum   'Na1 Hg1 As2'
_cell_volume   100.09
_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  0.0  0.0  0.35  1.0
  Hg  Hg2  1  0.83  0.0  0.12  1.0
  As  As0  1  0.83  0.0  0.64  1.0
  As  As1  1  0.0  0.0  0.33  1.0

data_NaHgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.99
_cell_length_c   6.29
_cell_angle_alpha   113.36
_cell_angle_beta   106.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHgAs2
_chemical_formula_sum   'Na1 Hg1 As2'
_cell_volume   100.09
_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  0.0  0.35  0.35  1.0
  Hg  Hg1  1  0.0  0.12  0.29  1.0
  As  As2  1  0.0  0.33  0.33  1.0
  As  As3  1  0.0  0.64  0.81  1.0

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