data_Ca3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3B4
_chemical_formula_sum   'Ca3 B4'
_cell_volume   145.09
_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  Ca4  1  0.8  0.12  0.61  1.0
  Ca  Ca5  1  0.61  0.0  0.61  1.0
  Ca  Ca6  1  0.2  0.12  0.61  1.0
  B  B0  1  0.0  0.0  0.42  1.0
  B  B1  1  0.0  0.0  0.8  1.0
  B  B2  1  0.0  0.17  0.0  1.0
  B  B3  1  0.61  0.08  0.0  1.0

data_Ca3B4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3B4
_chemical_formula_sum   'Ca3 B4'
_cell_volume   145.09
_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  0.61  0.2  0.12  1.0
  Ca  Ca1  1  0.61  0.61  0.0  1.0
  Ca  Ca2  1  0.61  0.8  0.12  1.0
  B  B3  1  0.0  0.61  0.08  1.0
  B  B4  1  0.0  0.0  0.17  1.0
  B  B5  1  0.42  0.0  0.0  1.0
  B  B6  1  0.8  0.0  0.0  1.0

Ca Ca Ca B B B B
Ca Ca Ca B B B B 0 1 o o o 1 6 o o + 2 3 o o o 2 4 o o o 3 4 o o o 4 5 o o + 