data_TiBe2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   2.56
_cell_angle_alpha   90.87
_cell_angle_beta   90.87
_cell_angle_gamma   107.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Cr
_chemical_formula_sum   'Ti1 Be2 Cr1'
_cell_volume   44.62
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.23  0.73  0.28  1.0
  Be  Be1  1  0.23  0.27  0.28  1.0
  Cr  Cr2  1  0.52  0.0  0.0  1.0

data_TiBe2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   107.8
_cell_angle_beta   90.87
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Cr
_chemical_formula_sum   'Ti1 Be2 Cr1'
_cell_volume   44.62
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.28  0.23  0.27  1.0
  Be  Be2  1  0.28  0.23  0.73  1.0
  Cr  Cr3  1  -0.0  0.52  0.0  1.0

Ti Be Be Cr
Ti Be Be Cr 0 2 o o o 0 1 o - o 1 2 o o o 1 3 o + o 