data_CaTa2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   133.18
_cell_angle_beta   133.18
_cell_angle_gamma   68.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2In
_chemical_formula_sum   'Ca1 Ta2 In1'
_cell_volume   90.47
_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  Ta2  1  0.0  0.21  0.31  1.0
  Ta  Ta3  1  0.21  0.0  0.31  1.0
  In  In1  1  0.0  0.0  0.61  1.0

data_CaTa2In
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   124.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTa2In
_chemical_formula_sum   'Ca2 Ta4 In2'
_cell_volume   180.95
_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  0.0  0.0  0.0  1.0
  Ta  Ta1  4  0.39  0.39  0.09  1.0
  In  In2  2  0.0  0.0  0.61  1.0

Ca Ta Ta In
Ca Ta Ta In 0 1 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 3 o o o 2 3 o o o 