data_BeCrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   3.91
_cell_angle_alpha   134.75
_cell_angle_beta   134.75
_cell_angle_gamma   65.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCrB2
_chemical_formula_sum   'Be1 Cr1 B2'
_cell_volume   29.6
_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
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.0  0.28  1.0
  B  B0  1  0.0  0.5  0.64  1.0
  B  B1  1  0.5  0.0  0.64  1.0

data_BeCrB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   3.91
_cell_angle_alpha   90.0
_cell_angle_beta   122.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeCrB2
_chemical_formula_sum   'Be2 Cr2 B4'
_cell_volume   59.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Be  Be0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.22  0.5  0.72  1.0
  B  B2  4  0.11  0.25  0.86  1.0

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