data_CaTaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   129.04
_cell_angle_beta   126.57
_cell_angle_gamma   76.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaSi2
_chemical_formula_sum   'Ca1 Ta1 Si2'
_cell_volume   71.06
_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  Ta3  1  0.0  0.0  0.83  1.0
  Si  Si1  1  0.0  0.2  0.9  1.0
  Si  Si2  1  0.11  0.0  0.93  1.0

data_CaTaSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.4
_cell_length_c   4.9
_cell_angle_alpha   116.72
_cell_angle_beta   115.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaSi2
_chemical_formula_sum   'Ca1 Ta1 Si2'
_cell_volume   71.06
_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  Ta1  1  0.17  0.17  0.17  1.0
  Si  Si2  1  0.1  0.3  0.3  1.0
  Si  Si3  1  0.18  0.07  0.18  1.0

Ca Ta Si Si