data_TaCoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   6.15
_cell_angle_alpha   95.73
_cell_angle_beta   95.73
_cell_angle_gamma   44.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoSe2
_chemical_formula_sum   'Ta1 Co1 Se2'
_cell_volume   89.23
_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  0.83  0.0  0.55  1.0
  Co  Co0  1  0.33  0.0  0.94  1.0
  Se  Se1  1  0.59  0.0  0.47  1.0
  Se  Se2  1  0.31  0.0  0.31  1.0

data_TaCoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.58
_cell_length_c   6.15
_cell_angle_alpha   95.73
_cell_angle_beta   90.0
_cell_angle_gamma   112.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoSe2
_chemical_formula_sum   'Ta1 Co1 Se2'
_cell_volume   89.23
_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  0.0  0.17  0.45  1.0
  Co  Co1  1  0.0  0.67  0.06  1.0
  Se  Se2  1  0.0  0.41  0.53  1.0
  Se  Se3  1  0.0  0.69  0.69  1.0

Ta Co Se Se
Ta Co Se Se 0 2 o o o 1 3 o o + 2 3 o o o 