data_CaTa2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa2Rh
_chemical_formula_sum   'Ca1 Ta2 Rh1'
_cell_volume   79.17
_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  0.01  0.0  0.56  1.0
  Ta  Ta3  1  0.01  0.0  0.81  1.0
  Rh  Rh1  1  0.0  0.0  0.68  1.0

data_CaTa2Rh
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   4.02
_cell_length_b   4.21
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   CaTa2Rh
_chemical_formula_sum   'Ca2 Ta4 Rh2'
_cell_volume   158.34
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  2  0.0  0.0  0.19  1.0
  Ta  Ta2  2  0.0  0.0  0.44  1.0
  Rh  Rh3  2  0.0  0.0  0.32  1.0

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