data_Y2HgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   140.58
_cell_angle_beta   140.58
_cell_angle_gamma   56.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HgAs
_chemical_formula_sum   'Y2 Hg1 As1'
_cell_volume   100.07
_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
  Y  Y2  1  0.0  0.0  0.54  1.0
  Y  Y3  1  0.0  0.13  0.77  1.0
  Hg  Hg1  1  0.13  0.0  0.77  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Y2HgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.3
_cell_angle_alpha   109.71
_cell_angle_beta   109.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HgAs
_chemical_formula_sum   'Y2 Hg1 As1'
_cell_volume   100.07
_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
  Y  Y0  1  0.36  0.13  0.36  1.0
  Y  Y1  1  0.46  0.0  0.46  1.0
  Hg  Hg2  1  0.23  0.0  0.36  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Y Y Hg As
Y Y Hg As 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o + 2 3 o o + 