data_AlCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.4
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo2Se
_chemical_formula_sum   'Al1 Co2 Se1'
_cell_volume   52.51
_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  0.97  1.0
  Co  Co1  1  0.55  0.7  0.84  1.0
  Co  Co2  1  0.0  0.0  0.44  1.0
  Se  Se3  1  0.55  0.7  0.22  1.0

data_AlCo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.4
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCo2Se
_chemical_formula_sum   'Al1 Co2 Se1'
_cell_volume   52.51
_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  0.97  1.0
  Co  Co1  1  0.0  0.0  0.44  1.0
  Co  Co2  1  0.55  0.7  0.84  1.0
  Se  Se3  1  0.55  0.7  0.22  1.0

Al Co Co Se
Al Co Co Se 0 1 - - o 0 1 o - o 0 3 - - + 0 3 o - + 0 2 o o + 1 3 o o + 2 3 - - o 2 3 o - o 