data_[Ca2Y2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.5926]
_cell_length_b [3.2878]
_cell_length_c [12.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaYB]
_chemical_formula_sum '[Ca2 Y2 B2]'
_cell_volume [150.1802]
_cell_formula_units_Z [2]
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  2  0.3097  0.2500  0.1238  1.0
  Y  Y1  2  0.0621  0.2500  0.6255  1.0
  B  B2  2  0.4886  0.2500  0.4756  1.0
]