data_TaFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   135.2
_cell_angle_beta   135.2
_cell_angle_gamma   65.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Se
_chemical_formula_sum   'Ta1 Fe2 Se1'
_cell_volume   56.63
_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  0.0  0.1  1.0
  Fe  Fe0  1  0.0  0.86  0.05  1.0
  Fe  Fe1  1  0.86  0.0  0.05  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaFe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   122.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaFe2Se
_chemical_formula_sum   'Ta2 Fe4 Se2'
_cell_volume   113.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.4  0.5  0.9  1.0
  Fe  Fe1  4  0.38  0.43  0.8  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Ta Fe Fe Se