data_CaFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   39.72
_cell_angle_beta   39.72
_cell_angle_gamma   39.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2B
_chemical_formula_sum   'Ca1 Fe2 B1'
_cell_volume   60.95
_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
  Ca  Ca1  1  0.0  0.0  0.43  1.0
  Fe  Fe2  1  0.0  0.0  0.2  1.0
  Fe  Fe3  1  0.0  0.0  0.73  1.0
  B  B0  1  0.0  0.0  0.71  1.0

data_CaFe2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   3.73
_cell_length_c   5.49
_cell_angle_alpha   90.0
_cell_angle_beta   113.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFe2B
_chemical_formula_sum   'Ca2 Fe4 B2'
_cell_volume   121.9
_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
  Ca  Ca0  2  -0.0  0.0  0.57  1.0
  Fe  Fe1  2  -0.0  0.0  0.8  1.0
  Fe  Fe2  2  -0.0  0.0  0.27  1.0
  B  B3  2  -0.0  0.0  0.29  1.0

Ca Fe Fe B