data_CaVB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   2.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVB2
_chemical_formula_sum   'Ca1 V1 B2'
_cell_volume   48.04
_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  Ca2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.2  0.2  0.0  1.0
  B  B0  1  0.2  0.0  0.24  1.0
  B  B1  1  0.0  0.2  0.24  1.0

data_CaVB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   2.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaVB2
_chemical_formula_sum   'Ca2 V2 B4'
_cell_volume   96.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  V  V1  2  0.2  0.0  0.0  1.0
  B  B2  4  0.1  0.1  0.24  1.0

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