data_CrAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   4.62
_cell_length_c   4.54
_cell_angle_alpha   70.52
_cell_angle_beta   55.45
_cell_angle_gamma   54.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsSe2
_chemical_formula_sum   'Cr1 As1 Se2'
_cell_volume   73.84
_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  Cr1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.64  0.69  0.79  1.0
  Se  Se2  1  0.64  0.84  0.89  1.0
  Se  Se3  1  0.0  0.84  0.89  1.0

data_CrAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.62
_cell_angle_alpha   109.48
_cell_angle_beta   109.48
_cell_angle_gamma   108.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsSe2
_chemical_formula_sum   'Cr1 As1 Se2'
_cell_volume   73.84
_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
  As  As1  1  0.69  0.12  0.33  1.0
  Se  Se2  1  0.84  0.38  0.49  1.0
  Se  Se3  1  0.84  0.74  0.84  1.0

Cr As Se Se