data_CrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   112.98
_cell_angle_beta   112.98
_cell_angle_gamma   112.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSe3
_chemical_formula_sum   'Cr1 Se3'
_cell_volume   73.4
_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
  Se  Se1  1  0.0  0.33  0.31  1.0
  Se  Se2  1  0.99  0.84  0.31  1.0
  Se  Se3  1  0.01  0.84  0.31  1.0

data_CrSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   112.98
_cell_angle_beta   105.68
_cell_angle_gamma   105.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSe3
_chemical_formula_sum   'Cr1 Se3'
_cell_volume   73.4
_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
  Se  Se1  1  0.31  0.31  0.98  1.0
  Se  Se2  1  0.31  0.29  0.47  1.0
  Se  Se3  1  0.31  0.32  0.47  1.0

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