data_YCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuAs2
_chemical_formula_sum   'Y2 Cu2 As4'
_cell_volume   150.54
_cell_formula_units_Z   2
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  Y6  1  0.95  0.0  0.29  1.0
  Y  Y7  1  0.0  0.95  0.6  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.95  0.95  0.0  1.0
  As  As0  1  0.0  0.0  0.95  1.0
  As  As1  1  0.95  0.95  0.95  1.0
  As  As2  1  0.0  0.95  0.3  1.0
  As  As3  1  0.95  0.0  0.59  1.0

data_YCuAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YCuAs2
_chemical_formula_sum   'Y4 Cu4 As8'
_cell_volume   301.09
_cell_formula_units_Z   4
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  0.6  1.0
  Y  Y1  2  0.45  0.5  0.29  1.0
  Cu  Cu2  4  0.48  0.48  0.0  1.0
  As  As3  4  0.48  0.48  0.95  1.0
  As  As4  2  0.0  0.0  0.3  1.0
  As  As5  2  0.45  0.5  0.59  1.0

Y Y Cu Cu As As As As
Y Y Cu Cu As As As As 0 6 + - o 1 7 - + o 2 3 - - o 4 5 - - o 