data_Ca2TaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.84
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   98.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaCo
_chemical_formula_sum   'Ca2 Ta1 Co1'
_cell_volume   84.61
_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  0.16  0.42  0.29  1.0
  Ca  Ca1  1  0.16  0.42  0.33  1.0
  Ta  Ta3  1  0.6  0.0  0.81  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0

data_Ca2TaCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.84
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   98.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaCo
_chemical_formula_sum   'Ca2 Ta1 Co1'
_cell_volume   84.61
_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  0.16  0.42  0.33  1.0
  Ca  Ca1  1  0.16  0.42  0.29  1.0
  Ta  Ta2  1  0.6  0.0  0.81  1.0
  Co  Co3  1  0.0  0.0  0.0  1.0

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