data_AlCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.74
_cell_angle_alpha   110.0
_cell_angle_beta   110.0
_cell_angle_gamma   50.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuAs2
_chemical_formula_sum   'Al1 Cu1 As2'
_cell_volume   71.81
_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  0.02  0.0  0.5  1.0
  Cu  Cu3  1  0.85  0.0  0.6  1.0
  As  As1  1  0.22  0.0  0.32  1.0
  As  As2  1  0.65  0.0  0.56  1.0

data_AlCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.2
_cell_length_c   5.74
_cell_angle_alpha   110.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuAs2
_chemical_formula_sum   'Al1 Cu1 As2'
_cell_volume   71.81
_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  0.98  0.5  1.0
  Cu  Cu1  1  0.0  0.15  0.4  1.0
  As  As2  1  0.0  0.35  0.44  1.0
  As  As3  1  0.0  0.78  0.68  1.0

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