data_YAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.5
_cell_length_b   9.5
_cell_length_c   9.5
_cell_angle_alpha   22.91
_cell_angle_beta   22.91
_cell_angle_gamma   22.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAsBr2
_chemical_formula_sum   'Y1 As1 Br2'
_cell_volume   114.17
_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  0.0  0.0  0.8  1.0
  As  As0  1  0.0  0.0  0.02  1.0
  Br  Br1  1  0.0  0.0  0.38  1.0
  Br  Br2  1  0.0  0.0  0.43  1.0

data_YAsBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.54
_cell_length_b   3.78
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   103.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YAsBr2
_chemical_formula_sum   'Y2 As2 Br4'
_cell_volume   228.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.2  1.0
  As  As1  2  -0.0  0.0  0.98  1.0
  Br  Br2  2  -0.0  0.0  0.57  1.0
  Br  Br3  2  -0.0  0.0  0.62  1.0

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