data_CaTa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   135.81
_cell_angle_beta   135.81
_cell_angle_gamma   64.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Si
_chemical_formula_sum   'Ca1 Ta2 Si1'
_cell_volume   77.05
_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  0.6  1.0
  Ta  Ta2  1  0.05  0.0  0.3  1.0
  Ta  Ta3  1  0.0  0.05  0.3  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_CaTa2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   122.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTa2Si
_chemical_formula_sum   'Ca2 Ta4 Si2'
_cell_volume   154.1
_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  0.4  0.0  0.4  1.0
  Ta  Ta1  4  0.22  0.48  0.74  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Ca Ta Ta Si