data_TaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.16
_cell_angle_alpha   102.87
_cell_angle_beta   102.87
_cell_angle_gamma   50.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2
_chemical_formula_sum   'Ta2 Co4'
_cell_volume   76.81
_cell_formula_units_Z   2
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  Ta4  1  0.84  0.0  0.5  1.0
  Ta  Ta5  1  0.97  0.0  0.5  1.0
  Co  Co0  1  0.42  0.0  0.1  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.4  0.0  0.9  1.0
  Co  Co3  1  0.37  0.0  0.5  1.0

data_TaCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   4.47
_cell_length_c   5.16
_cell_angle_alpha   102.87
_cell_angle_beta   90.0
_cell_angle_gamma   115.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2
_chemical_formula_sum   'Ta2 Co4'
_cell_volume   76.81
_cell_formula_units_Z   2
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  0.5  1.0
  Ta  Ta1  1  0.0  0.16  0.5  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Co  Co3  1  0.0  0.58  0.9  1.0
  Co  Co4  1  0.0  0.6  0.1  1.0
  Co  Co5  1  0.0  0.63  0.5  1.0

Ta Ta Co Co Co Co
Ta Ta Co Co Co Co 0 1 o o o 0 5 o o o 1 5 + o o 2 4 o o - 2 3 o o o 2 5 o o o 3 4 o o - 4 5 o o o 