data_TaBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   3.91
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   102.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCr2
_chemical_formula_sum   'Ta1 Be1 Cr2'
_cell_volume   51.33
_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
  Ta  Ta3  1  0.81  0.95  0.5  1.0
  Be  Be0  1  0.63  0.0  0.77  1.0
  Cr  Cr1  1  0.03  0.95  0.06  1.0
  Cr  Cr2  1  0.94  0.0  0.03  1.0

data_TaBeCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   3.91
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   102.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCr2
_chemical_formula_sum   'Ta1 Be1 Cr2'
_cell_volume   51.33
_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
  Ta  Ta0  1  0.81  0.95  0.5  1.0
  Be  Be1  1  0.63  0.0  0.77  1.0
  Cr  Cr2  1  0.03  0.95  0.06  1.0
  Cr  Cr3  1  0.94  0.0  0.03  1.0

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