data_TiBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   16.42
_cell_angle_beta   16.42
_cell_angle_gamma   16.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeCr2
_chemical_formula_sum   'Ti1 Be1 Cr2'
_cell_volume   49.14
_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  0.07  1.0
  Be  Be0  1  0.0  0.0  0.61  1.0
  Cr  Cr1  1  0.0  0.0  0.11  1.0
  Cr  Cr2  1  0.0  0.0  0.71  1.0

data_TiBeCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   2.54
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   99.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBeCr2
_chemical_formula_sum   'Ti2 Be2 Cr4'
_cell_volume   98.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.93  1.0
  Be  Be1  2  0.0  0.0  0.39  1.0
  Cr  Cr2  2  0.0  0.0  0.29  1.0
  Cr  Cr3  2  0.0  0.0  0.89  1.0

Ti Be Cr Cr