data_Cr3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Se
_chemical_formula_sum   'Cr6 Se2'
_cell_volume   101.07
_cell_formula_units_Z   2
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  0.52  0.75  0.97  1.0
  Cr  Cr1  1  0.52  0.25  0.99  1.0
  Cr  Cr2  1  0.16  0.66  0.97  1.0
  Cr  Cr3  1  0.88  0.34  0.99  1.0
  Cr  Cr4  1  0.16  0.34  0.99  1.0
  Cr  Cr5  1  0.88  0.66  0.97  1.0
  Se  Se6  1  0.52  0.72  0.97  1.0
  Se  Se7  1  0.52  0.28  0.99  1.0

data_Cr3Se
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.96
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Cr3Se
_chemical_formula_sum   'Cr6 Se2'
_cell_volume   101.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  4  0.49  0.14  0.66  1.0
  Cr  Cr1  2  0.49  0.5  0.75  1.0
  Se  Se2  2  0.49  0.5  0.72  1.0

Cr Cr Cr Cr Cr Cr Se Se