data_TaCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   132.04
_cell_angle_beta   132.04
_cell_angle_gamma   70.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo3
_chemical_formula_sum   'Ta1 Co3'
_cell_volume   49.12
_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  0.68  1.0
  Co  Co0  1  0.0  0.83  0.84  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.83  0.0  0.84  1.0

data_TaCo3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   125.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCo3
_chemical_formula_sum   'Ta2 Co6'
_cell_volume   98.24
_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  0.32  0.0  0.32  1.0
  Co  Co1  4  0.07  0.09  0.99  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0

Ta Co Co Co