data_BeAlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   4.11
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlV2
_chemical_formula_sum   'Be1 Al1 V2'
_cell_volume   51.12
_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  Be1  1  0.64  0.0  0.64  1.0
  Al  Al0  1  0.8  0.05  0.24  1.0
  V  V2  1  0.12  0.05  0.53  1.0
  V  V3  1  0.01  0.0  0.24  1.0

data_BeAlV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.11
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   95.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAlV2
_chemical_formula_sum   'Be1 Al1 V2'
_cell_volume   51.12
_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  0.64  0.0  0.64  1.0
  Al  Al1  1  0.8  0.05  0.24  1.0
  V  V2  1  0.01  0.0  0.24  1.0
  V  V3  1  0.12  0.05  0.53  1.0

Be Al V V
Be Al V V 0 2 o o o 0 2 + o o 1 3 + o o 1 2 + o o 2 3 o o o 