data_CaY2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   135.93
_cell_angle_beta   135.93
_cell_angle_gamma   64.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2B
_chemical_formula_sum   'Ca1 Y2 B1'
_cell_volume   94.17
_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  0.18  0.0  0.47  1.0
  Y  Y2  1  0.0  0.0  0.94  1.0
  Y  Y3  1  0.0  0.18  0.47  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaY2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   5.82
_cell_angle_alpha   112.03
_cell_angle_beta   112.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2B
_chemical_formula_sum   'Ca1 Y2 B1'
_cell_volume   94.17
_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  Ca0  1  0.47  0.28  0.28  1.0
  Y  Y1  1  0.28  0.47  0.28  1.0
  Y  Y2  1  0.94  0.94  0.94  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Y Y B