data_KCr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Se
_chemical_formula_sum   'K1 Cr2 Se1'
_cell_volume   86.53
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.54  0.38  0.17  1.0
  Cr  Cr1  1  0.54  0.62  0.17  1.0
  Se  Se3  1  0.08  0.0  0.0  1.0

data_KCr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   92.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCr2Se
_chemical_formula_sum   'K1 Cr2 Se1'
_cell_volume   86.53
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.17  0.54  0.38  1.0
  Cr  Cr2  1  0.17  0.54  0.62  1.0
  Se  Se3  1  -0.0  0.08  0.0  1.0

K Cr Cr Se