data_Ca2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   8.49
_cell_angle_alpha   102.32
_cell_angle_beta   102.32
_cell_angle_gamma   55.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaFe
_chemical_formula_sum   'Ca2 Ta1 Fe1'
_cell_volume   116.38
_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
  Ca  Ca0  1  0.03  0.0  0.77  1.0
  Ca  Ca1  1  0.12  0.0  0.37  1.0
  Ta  Ta3  1  0.06  0.0  0.03  1.0
  Fe  Fe2  1  0.72  0.0  0.19  1.0

data_Ca2TaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.14
_cell_length_c   8.49
_cell_angle_alpha   102.32
_cell_angle_beta   90.0
_cell_angle_gamma   117.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaFe
_chemical_formula_sum   'Ca2 Ta1 Fe1'
_cell_volume   116.38
_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
  Ca  Ca0  1  0.0  0.88  0.63  1.0
  Ca  Ca1  1  0.0  0.97  0.23  1.0
  Ta  Ta2  1  0.0  0.94  0.97  1.0
  Fe  Fe3  1  0.0  0.28  0.81  1.0

Ca Ca Ta Fe