data_YAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.28
_cell_angle_alpha   101.62
_cell_angle_beta   101.62
_cell_angle_gamma   113.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAs2Br
_chemical_formula_sum   'Y1 As2 Br1'
_cell_volume   97.49
_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  Y3  1  0.84  0.0  0.0  1.0
  As  As0  1  0.64  0.84  0.99  1.0
  As  As1  1  0.64  0.16  0.99  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_YAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   113.3
_cell_angle_beta   101.62
_cell_angle_gamma   101.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAs2Br
_chemical_formula_sum   'Y1 As2 Br1'
_cell_volume   97.49
_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  0.0  0.84  0.0  1.0
  As  As1  1  0.99  0.64  0.16  1.0
  As  As2  1  0.99  0.64  0.84  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Y As As Br
Y As As Br 0 3 + o o 0 1 o - - 0 2 o o - 1 2 o + o 