data_[Ca2Sc2B2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.4171]
_cell_length_b [3.1858]
_cell_length_c [6.6612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaScB]
_chemical_formula_sum '[Ca2 Sc2 B2]'
_cell_volume [131.0927]
_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  1  0.4959  0.5000  0.6598  1
  Ca  Ca1  1  0.5166  0.0000  0.1692  1
  Sc  Sc2  1  0.0174  0.5000  0.8376  1
  Sc  Sc3  1  0.0258  0.0000  0.2993  1
  B  B4  1  0.8294  0.0000  0.5593  1
  B  B5  1  0.8333  0.5000  0.4709  1
]