data_FeCo2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   2.47
_cell_angle_alpha   103.35
_cell_angle_beta   103.35
_cell_angle_gamma   117.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2B
_chemical_formula_sum   'Fe1 Co2 B1'
_cell_volume   39.48
_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
  Fe  Fe3  1  0.33  0.0  0.0  1.0
  Co  Co1  1  0.62  0.92  0.1  1.0
  Co  Co2  1  0.62  0.08  0.1  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_FeCo2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   4.19
_cell_length_c   4.49
_cell_angle_alpha   116.15
_cell_angle_beta   103.35
_cell_angle_gamma   95.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2B
_chemical_formula_sum   'Fe1 Co2 B1'
_cell_volume   39.48
_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
  Fe  Fe0  1  0.0  0.0  0.33  1.0
  Co  Co1  1  0.02  0.92  0.53  1.0
  Co  Co2  1  0.19  0.08  0.7  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Fe Co Co B
Fe Co Co B 0 2 o o o 0 3 o o o 1 2 o + o 1 3 + + o 