data_CrB2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.31
_cell_angle_alpha   91.33
_cell_angle_beta   91.33
_cell_angle_gamma   39.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2Se
_chemical_formula_sum   'Cr1 B2 Se1'
_cell_volume   42.86
_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  Cr2  1  0.12  0.0  0.82  1.0
  B  B0  1  0.28  0.0  0.18  1.0
  B  B1  1  0.72  0.0  0.45  1.0
  Se  Se3  1  0.98  0.0  0.82  1.0

data_CrB2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.31
_cell_length_c   4.52
_cell_angle_alpha   91.33
_cell_angle_beta   109.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2Se
_chemical_formula_sum   'Cr1 B2 Se1'
_cell_volume   42.86
_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  0.82  0.12  1.0
  B  B1  1  0.0  0.18  0.28  1.0
  B  B2  1  0.0  0.45  0.72  1.0
  Se  Se3  1  0.0  0.82  0.98  1.0

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