data_CaTaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.78
_cell_length_c   3.13
_cell_angle_alpha   78.67
_cell_angle_beta   74.9
_cell_angle_gamma   26.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaCl
_chemical_formula_sum   'Ca1 Ta1 Cl1'
_cell_volume   62.55
_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  0.04  0.37  0.12  1.0
  Ta  Ta2  1  0.04  0.37  0.16  1.0
  Cl  Cl1  1  0.04  0.37  0.65  1.0

data_CaTaCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.08
_cell_length_b   12.93
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   130.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaCl
_chemical_formula_sum   'Ca2 Ta2 Cl2'
_cell_volume   125.09
_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  0.04  0.0  0.16  1.0
  Ta  Ta1  2  0.04  0.0  0.21  1.0
  Cl  Cl2  2  0.04  0.0  0.69  1.0

Ca Ta Cl