data_Cr3Cu2NiSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   7.32
_cell_angle_alpha   59.77
_cell_angle_beta   59.77
_cell_angle_gamma   59.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Cu2NiSe8
_chemical_formula_sum   'Cr3 Cu2 Ni1 Se8'
_cell_volume   275.34
_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  0.18  0.05  0.99  1.0
  Cr  Cr1  1  0.0  0.9  0.99  1.0
  Cr  Cr2  1  0.82  0.05  0.99  1.0
  Cu  Cu3  1  0.0  0.0  0.73  1.0
  Cu  Cu4  1  0.0  0.0  0.22  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Se  Se6  1  0.0  0.0  0.34  1.0
  Se  Se7  1  0.05  0.12  0.52  1.0
  Se  Se8  1  0.0  0.75  0.52  1.0
  Se  Se9  1  0.95  0.12  0.52  1.0
  Se  Se10  1  0.0  0.0  0.6  1.0
  Se  Se11  1  0.95  0.88  0.43  1.0
  Se  Se12  1  0.0  0.25  0.43  1.0
  Se  Se13  1  0.05  0.88  0.43  1.0

data_Cr3Cu2NiSe8
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   7.32
_cell_angle_alpha   60.12
_cell_angle_beta   60.12
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Cu2NiSe8
_chemical_formula_sum   'Cr3 Cu2 Ni1 Se8'
_cell_volume   275.34
_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  0.1  0.01  0.89  1.0
  Cr  Cr1  1  0.95  0.01  0.22  1.0
  Cr  Cr2  1  0.95  0.01  0.87  1.0
  Cu  Cu3  1  0.0  0.27  0.73  1.0
  Cu  Cu4  1  0.0  0.78  0.22  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Se  Se6  1  0.0  0.4  0.6  1.0
  Se  Se7  1  0.0  0.66  0.34  1.0
  Se  Se8  1  0.12  0.57  0.25  1.0
  Se  Se9  1  0.12  0.57  0.36  1.0
  Se  Se10  1  0.25  0.48  0.27  1.0
  Se  Se11  1  0.75  0.57  0.68  1.0
  Se  Se12  1  0.88  0.48  0.59  1.0
  Se  Se13  1  0.88  0.48  0.7  1.0

Cr Cr Cr Cu Cu Ni Se Se Se Se Se Se Se Se