data_CaAl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.61
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   103.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2As
_chemical_formula_sum   'Ca1 Al2 As1'
_cell_volume   93.53
_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
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.78  0.31  0.41  1.0
  Al  Al1  1  0.65  0.31  0.09  1.0
  As  As2  1  0.71  0.0  0.25  1.0

data_CaAl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.61
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   103.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2As
_chemical_formula_sum   'Ca1 Al2 As1'
_cell_volume   93.53
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.65  0.31  0.09  1.0
  Al  Al2  1  0.78  0.31  0.41  1.0
  As  As3  1  0.71  0.0  0.25  1.0

Ca Al Al As