data_[Ba1Ca2Sc1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.6824]
_cell_length_b [6.0030]
_cell_length_c [7.3160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaCa2Sc]
_chemical_formula_sum '[Ba1 Ca2 Sc1]'
_cell_volume [158.3491]
_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
[
  Ba  Ba0  1  0.2655  0.5000  0.7350  1
  Ca  Ca1  1  0.7291  0.5000  0.2601  1
  Ca  Ca2  1  0.9903  0.0000  0.0173  1
  Sc  Sc3  1  0.5150  0.0000  0.4876  1
]