data_CrWSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.0
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrWSe2
_chemical_formula_sum   'Cr1 W1 Se2'
_cell_volume   72.24
_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
  W  W3  1  0.57  0.0  0.87  1.0
  Se  Se1  1  0.0  1.0  0.87  1.0
  Se  Se2  1  0.57  1.0  0.0  1.0

data_CrWSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.14
_cell_length_b   4.0
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CrWSe2
_chemical_formula_sum   'Cr1 W1 Se2'
_cell_volume   72.24
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  W  W1  1  0.57  0.0  0.87  1.0
  Se  Se2  1  0.0  0.0  0.87  1.0
  Se  Se3  1  0.57  0.0  0.0  1.0

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