data_BeCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   3.84
_cell_angle_alpha   134.46
_cell_angle_beta   134.46
_cell_angle_gamma   66.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoB2
_chemical_formula_sum   'Be1 Co1 B2'
_cell_volume   28.35
_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
  Co  Co3  1  0.49  0.0  0.61  1.0
  B  B0  1  0.0  0.0  0.21  1.0
  B  B1  1  0.0  0.49  0.61  1.0

data_BeCoB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   3.84
_cell_angle_alpha   112.77
_cell_angle_beta   112.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoB2
_chemical_formula_sum   'Be1 Co1 B2'
_cell_volume   28.35
_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  Be0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.39  0.0  0.88  1.0
  B  B2  1  0.79  0.0  0.79  1.0
  B  B3  1  0.88  0.49  0.88  1.0

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