data_NaCrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   6.08
_cell_angle_alpha   117.12
_cell_angle_beta   117.12
_cell_angle_gamma   43.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrB2
_chemical_formula_sum   'Na1 Cr1 B2'
_cell_volume   58.92
_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
  Na  Na3  1  0.13  0.0  0.9  1.0
  Cr  Cr2  1  0.19  0.0  0.42  1.0
  B  B0  1  1.0  0.0  0.29  1.0
  B  B1  1  0.38  0.0  0.34  1.0

data_NaCrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.01
_cell_length_c   5.56
_cell_angle_alpha   77.11
_cell_angle_beta   74.42
_cell_angle_gamma   68.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrB2
_chemical_formula_sum   'Na1 Cr1 B2'
_cell_volume   58.92
_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
  Na  Na0  1  0.0  0.23  0.9  1.0
  Cr  Cr1  1  0.0  0.76  0.42  1.0
  B  B2  1  0.0  0.04  0.34  1.0
  B  B3  1  0.0  0.71  0.29  1.0

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