data_CrPd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   2.87
_cell_angle_alpha   99.55
_cell_angle_beta   99.55
_cell_angle_gamma   117.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPd2Se
_chemical_formula_sum   'Cr1 Pd2 Se1'
_cell_volume   61.34
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.84  0.16  0.36  1.0
  Pd  Pd2  1  0.84  0.84  0.36  1.0
  Se  Se3  1  0.6  0.0  0.0  1.0

data_CrPd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   117.93
_cell_angle_beta   99.55
_cell_angle_gamma   99.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrPd2Se
_chemical_formula_sum   'Cr1 Pd2 Se1'
_cell_volume   61.34
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.36  0.84  0.16  1.0
  Pd  Pd2  1  0.36  0.84  0.84  1.0
  Se  Se3  1  0.0  0.6  0.0  1.0

Cr Pd Pd Se
Cr Pd Pd Se 0 2 - - - 0 2 - - o 0 1 - o o 1 3 o o o 1 2 o - o 