data_CaTaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.72
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaSi2
_chemical_formula_sum   'Ca1 Ta1 Si2'
_cell_volume   75.21
_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  0.72  1.0
  Ta  Ta3  1  0.46  0.36  0.0  1.0
  Si  Si1  1  0.46  0.36  0.72  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_CaTaSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.72
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaSi2
_chemical_formula_sum   'Ca1 Ta1 Si2'
_cell_volume   75.21
_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  0.72  1.0
  Ta  Ta1  1  0.46  0.36  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.46  0.36  0.72  1.0

Ca Ta Si Si
Ca Ta Si Si 0 3 o o + 1 2 o o - 