data_TaBeCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   4.28
_cell_angle_alpha   124.73
_cell_angle_beta   124.73
_cell_angle_gamma   81.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCr2
_chemical_formula_sum   'Ta1 Be1 Cr2'
_cell_volume   50.86
_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  0.0  0.98  0.61  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.98  0.0  0.61  1.0
  Cr  Cr2  1  0.0  0.0  0.23  1.0

data_TaBeCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   4.28
_cell_angle_alpha   117.64
_cell_angle_beta   117.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBeCr2
_chemical_formula_sum   'Ta1 Be1 Cr2'
_cell_volume   50.86
_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  0.37  0.98  0.37  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.39  0.0  0.37  1.0
  Cr  Cr3  1  0.77  0.0  0.77  1.0

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