data_BaTaCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   2.94
_cell_angle_alpha   102.25
_cell_angle_beta   102.25
_cell_angle_gamma   107.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaCr2
_chemical_formula_sum   'Ba1 Ta1 Cr2'
_cell_volume   73.89
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.14  0.0  0.0  1.0
  Cr  Cr1  1  0.04  0.15  0.37  1.0
  Cr  Cr2  1  0.04  0.85  0.37  1.0

data_BaTaCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   107.68
_cell_angle_beta   102.25
_cell_angle_gamma   102.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaCr2
_chemical_formula_sum   'Ba1 Ta1 Cr2'
_cell_volume   73.89
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  -0.0  0.14  0.0  1.0
  Cr  Cr2  1  0.37  0.04  0.85  1.0
  Cr  Cr3  1  0.37  0.04  0.15  1.0

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