data_BeV2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   138.65
_cell_angle_beta   126.63
_cell_angle_gamma   69.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeV2Cr
_chemical_formula_sum   'Be1 V2 Cr1'
_cell_volume   47.55
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.59  0.0  0.92  1.0
  V  V3  1  0.0  0.02  0.78  1.0
  Cr  Cr1  1  0.0  0.0  0.7  1.0

data_BeV2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.04
_cell_length_c   4.5
_cell_angle_alpha   116.68
_cell_angle_beta   110.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeV2Cr
_chemical_formula_sum   'Be1 V2 Cr1'
_cell_volume   47.55
_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  0.0  0.0  0.0  1.0
  V  V1  1  0.22  0.24  0.24  1.0
  V  V2  1  0.67  0.08  0.67  1.0
  Cr  Cr3  1  0.3  0.3  0.3  1.0

Be V V Cr
Be V V Cr 0 2 o o - 0 1 - o - 2 3 o o o 