data_CaTa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   139.68
_cell_angle_beta   139.68
_cell_angle_gamma   58.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Co
_chemical_formula_sum   'Ca1 Ta2 Co1'
_cell_volume   74.37
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.0  0.94  0.46  1.0
  Ta  Ta3  1  0.94  0.0  0.46  1.0
  Co  Co1  1  0.0  0.0  0.92  1.0

data_CaTa2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   119.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTa2Co
_chemical_formula_sum   'Ca2 Ta4 Co2'
_cell_volume   148.73
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.49  0.03  0.52  1.0
  Co  Co2  2  0.42  0.5  0.92  1.0

Ca Ta Ta Co