data_Ca2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   159.17
_cell_angle_beta   157.52
_cell_angle_gamma   30.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VB
_chemical_formula_sum   'Ca2 V1 B1'
_cell_volume   84.11
_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  Ca1  1  0.54  0.0  0.48  1.0
  Ca  Ca2  1  0.0  0.66  0.74  1.0
  V  V3  1  0.0  0.0  0.22  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2VB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.32
_cell_length_c   8.52
_cell_angle_alpha   101.24
_cell_angle_beta   100.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VB
_chemical_formula_sum   'Ca2 V1 B1'
_cell_volume   84.11
_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  0.0  0.48  0.94  1.0
  Ca  Ca1  1  0.34  0.08  0.08  1.0
  V  V2  1  0.0  0.22  0.22  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Ca V B
Ca Ca V B 0 3 o o o 0 3 + o + 1 3 o + + 1 2 o + + 2 3 o o o 