data_CrHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.93
_cell_angle_alpha   108.05
_cell_angle_beta   108.05
_cell_angle_gamma   43.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2As
_chemical_formula_sum   'Cr1 Hg2 As1'
_cell_volume   92.53
_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  Cr1  1  0.44  0.0  0.46  1.0
  Hg  Hg2  1  0.4  0.0  0.13  1.0
  Hg  Hg3  1  0.41  0.0  0.77  1.0
  As  As0  1  0.97  0.0  0.44  1.0

data_CrHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.55
_cell_length_c   6.93
_cell_angle_alpha   108.05
_cell_angle_beta   90.0
_cell_angle_gamma   111.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2As
_chemical_formula_sum   'Cr1 Hg2 As1'
_cell_volume   92.53
_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  0.56  0.54  1.0
  Hg  Hg1  1  0.0  0.59  0.23  1.0
  Hg  Hg2  1  0.0  0.6  0.87  1.0
  As  As3  1  0.0  0.03  0.56  1.0

Cr Hg Hg As