data_CaAlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   7.37
_cell_angle_alpha   30.09
_cell_angle_beta   30.09
_cell_angle_gamma   30.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlAs2
_chemical_formula_sum   'Ca1 Al1 As2'
_cell_volume   89.3
_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  0.55  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.0  0.53  1.0
  As  As2  1  0.0  0.0  0.58  1.0

data_CaAlAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.63
_cell_length_b   3.83
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   107.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaAlAs2
_chemical_formula_sum   'Ca2 Al2 As4'
_cell_volume   178.61
_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
  Ca  Ca0  2  0.0  0.0  0.45  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.42  1.0
  As  As3  2  0.0  0.0  0.47  1.0

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