data_Ti2BeCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   134.46
_cell_angle_beta   134.46
_cell_angle_gamma   66.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeCr
_chemical_formula_sum   'Ti2 Be1 Cr1'
_cell_volume   53.84
_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  Ti2  1  0.0  0.0  0.98  1.0
  Ti  Ti3  1  0.0  0.84  0.99  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.84  0.0  0.99  1.0

data_Ti2BeCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   4.75
_cell_angle_alpha   112.77
_cell_angle_beta   112.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeCr
_chemical_formula_sum   'Ti2 Be1 Cr1'
_cell_volume   53.84
_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  0.15  0.99  0.15  1.0
  Ti  Ti1  1  0.98  0.98  0.98  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.99  0.15  0.15  1.0

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