data_YBAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   48.0
_cell_angle_beta   48.0
_cell_angle_gamma   48.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBAs2
_chemical_formula_sum   'Y1 B1 As2'
_cell_volume   74.38
_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  0.99  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.95  1.0
  As  As1  1  0.0  0.0  0.03  1.0

data_YBAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.44
_cell_length_b   4.29
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   118.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YBAs2
_chemical_formula_sum   'Y2 B2 As4'
_cell_volume   148.75
_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  0.99  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.03  1.0
  As  As3  2  0.0  0.0  0.95  1.0

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