data_Be2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.13
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   91.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2VCl
_chemical_formula_sum   'Be2 V1 Cl1'
_cell_volume   52.48
_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
  Be  Be0  1  0.95  0.57  0.74  1.0
  Be  Be1  1  0.03  0.57  0.7  1.0
  V  V3  1  0.49  0.0  0.72  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Be2VCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.13
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   91.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2VCl
_chemical_formula_sum   'Be2 V1 Cl1'
_cell_volume   52.48
_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
  Be  Be0  1  0.03  0.57  0.7  1.0
  Be  Be1  1  0.95  0.57  0.74  1.0
  V  V2  1  0.49  0.0  0.72  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Be Be V Cl
Be Be V Cl 0 1 + o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 + + + 0 3 + o + 1 2 o + o 1 2 o o o 1 2 - + o 1 2 - o o 1 3 o + + 1 3 o o + 2 3 o o + 2 3 + o + 