data_AlCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   9.18
_cell_angle_alpha   18.52
_cell_angle_beta   18.52
_cell_angle_gamma   18.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuAs2
_chemical_formula_sum   'Al1 Cu1 As2'
_cell_volume   68.14
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.53  1.0
  As  As1  1  0.0  0.0  0.54  1.0
  As  As2  1  0.0  0.0  0.51  1.0

data_AlCuAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   2.95
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   100.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlCuAs2
_chemical_formula_sum   'Al2 Cu2 As4'
_cell_volume   136.27
_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
  Al  Al0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  0.0  0.0  0.47  1.0
  As  As2  2  0.0  0.0  0.46  1.0
  As  As3  2  0.0  0.0  0.49  1.0

Al Cu As As
Al Cu As As 0 0 o + - 0 0 + - o 0 0 + o - 1 3 o o o 1 2 o o o 