data_BeCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   3.96
_cell_length_c   3.96
_cell_angle_alpha   39.88
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoB2
_chemical_formula_sum   'Be1 Co1 B2'
_cell_volume   29.65
_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  0.79  1.0
  Co  Co3  1  0.47  0.0  0.44  1.0
  B  B0  1  0.0  0.0  0.43  1.0
  B  B1  1  0.47  0.0  0.35  1.0

data_BeCoB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   2.95
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   109.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCoB2
_chemical_formula_sum   'Be1 Co1 B2'
_cell_volume   29.65
_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  0.21  0.0  0.21  1.0
  Co  Co1  1  0.56  0.47  0.56  1.0
  B  B2  1  0.57  0.0  0.57  1.0
  B  B3  1  0.65  0.47  0.65  1.0

Be Co B B