data_CrHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   133.69
_cell_angle_beta   133.69
_cell_angle_gamma   67.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2As
_chemical_formula_sum   'Cr1 Hg2 As1'
_cell_volume   75.42
_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  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.07  0.0  0.19  1.0
  Hg  Hg3  1  0.0  0.0  0.38  1.0
  As  As0  1  0.0  0.07  0.19  1.0

data_CrHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.27
_cell_angle_alpha   113.15
_cell_angle_beta   113.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2As
_chemical_formula_sum   'Cr1 Hg2 As1'
_cell_volume   75.42
_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  0.19  0.12  0.12  1.0
  Hg  Hg2  1  0.38  0.38  0.38  1.0
  As  As3  1  0.12  0.19  0.12  1.0

Cr Hg Hg As
Cr Hg Hg As 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 2 3 o o o 