data_CrHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   6.46
_cell_angle_alpha   94.61
_cell_angle_beta   94.61
_cell_angle_gamma   45.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgAs2
_chemical_formula_sum   'Cr1 Hg1 As2'
_cell_volume   79.59
_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
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.57  0.0  0.22  1.0
  As  As0  1  0.72  0.0  0.4  1.0
  As  As1  1  0.42  0.0  0.03  1.0

data_CrHgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.17
_cell_length_c   6.46
_cell_angle_alpha   94.61
_cell_angle_beta   90.0
_cell_angle_gamma   112.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHgAs2
_chemical_formula_sum   'Cr1 Hg1 As2'
_cell_volume   79.59
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.43  0.78  1.0
  As  As2  1  0.0  0.28  0.6  1.0
  As  As3  1  0.0  0.58  0.97  1.0

Cr Hg As As