data_CaY2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.29
_cell_angle_alpha   119.59
_cell_angle_beta   119.59
_cell_angle_gamma   31.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2B
_chemical_formula_sum   'Ca1 Y2 B1'
_cell_volume   113.02
_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  0.89  0.0  0.96  1.0
  Y  Y2  1  0.86  0.0  0.34  1.0
  Y  Y3  1  0.75  0.0  0.76  1.0
  B  B0  1  0.01  0.0  0.03  1.0

data_CaY2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   6.29
_cell_length_c   6.31
_cell_angle_alpha   119.59
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2B
_chemical_formula_sum   'Ca1 Y2 B1'
_cell_volume   113.02
_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  0.0  0.96  0.89  1.0
  Y  Y1  1  0.0  0.34  0.86  1.0
  Y  Y2  1  0.0  0.76  0.75  1.0
  B  B3  1  0.0  0.03  0.01  1.0

Ca Y Y B