data_BaCa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   9.82
_cell_angle_alpha   101.89
_cell_angle_beta   101.89
_cell_angle_gamma   59.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2B
_chemical_formula_sum   'Ba1 Ca2 B1'
_cell_volume   147.42
_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  Ba1  1  0.5  0.0  0.77  1.0
  Ca  Ca2  1  0.11  0.0  0.28  1.0
  Ca  Ca3  1  0.89  0.0  0.26  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_BaCa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.23
_cell_length_c   9.82
_cell_angle_alpha   101.89
_cell_angle_beta   90.0
_cell_angle_gamma   119.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2B
_chemical_formula_sum   'Ba1 Ca2 B1'
_cell_volume   147.42
_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  0.0  0.5  0.23  1.0
  Ca  Ca1  1  0.0  0.11  0.74  1.0
  Ca  Ca2  1  0.0  0.89  0.72  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ba Ca Ca B