data_TaCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   4.06
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Se
_chemical_formula_sum   'Ta1 Co2 Se1'
_cell_volume   54.72
_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  0.03  0.19  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.54  0.0  0.19  1.0
  Se  Se2  1  0.54  0.03  0.0  1.0

data_TaCo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.06
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Se
_chemical_formula_sum   'Ta1 Co2 Se1'
_cell_volume   54.72
_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  0.03  0.19  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.54  0.0  0.19  1.0
  Se  Se3  1  0.54  0.03  0.0  1.0

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