data_TaAlCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   144.66
_cell_angle_beta   129.51
_cell_angle_gamma   63.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCr2
_chemical_formula_sum   'Ta1 Al1 Cr2'
_cell_volume   56.21
_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  0.15  0.11  1.0
  Al  Al0  1  0.0  0.0  0.04  1.0
  Cr  Cr1  1  0.0  0.15  0.13  1.0
  Cr  Cr2  1  0.0  0.0  0.58  1.0

data_TaAlCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.29
_cell_length_c   5.03
_cell_angle_alpha   115.25
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCr2
_chemical_formula_sum   'Ta1 Al1 Cr2'
_cell_volume   56.21
_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  0.85  0.97  0.97  1.0
  Al  Al1  1  0.0  0.04  0.04  1.0
  Cr  Cr2  1  0.0  0.58  0.58  1.0
  Cr  Cr3  1  0.85  0.98  0.98  1.0

Ta Al Cr Cr
Ta Al Cr Cr 0 2 o o o 0 1 o o o 0 3 o o - 1 2 o o o 1 3 o o - 2 3 o o - 