data_CaAlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   148.24
_cell_angle_beta   148.24
_cell_angle_gamma   45.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlSe2
_chemical_formula_sum   'Ca1 Al1 Se2'
_cell_volume   101.6
_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  Ca1  1  0.96  0.0  0.3  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.61  1.0
  Se  Se3  1  0.0  0.96  0.3  1.0

data_CaAlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   7.17
_cell_angle_alpha   105.88
_cell_angle_beta   105.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlSe2
_chemical_formula_sum   'Ca1 Al1 Se2'
_cell_volume   101.6
_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  0.7  0.0  0.66  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.39  0.0  0.39  1.0
  Se  Se3  1  0.66  0.96  0.66  1.0

Ca Al Se Se