data_CrBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.1
_cell_length_b   4.1
_cell_length_c   6.25
_cell_angle_alpha   91.23
_cell_angle_beta   91.23
_cell_angle_gamma   45.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBSe2
_chemical_formula_sum   'Cr1 B1 Se2'
_cell_volume   74.85
_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  0.45  0.0  0.14  1.0
  B  B0  1  0.35  0.0  0.85  1.0
  Se  Se2  1  0.1  0.0  0.29  1.0
  Se  Se3  1  0.06  0.0  0.33  1.0

data_CrBSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.1
_cell_length_c   6.25
_cell_angle_alpha   91.23
_cell_angle_beta   90.0
_cell_angle_gamma   112.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBSe2
_chemical_formula_sum   'Cr1 B1 Se2'
_cell_volume   74.85
_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  0.55  0.86  1.0
  B  B1  1  0.0  0.65  0.15  1.0
  Se  Se2  1  0.0  0.9  0.71  1.0
  Se  Se3  1  0.0  0.94  0.67  1.0

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