data_CaRh2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   6.28
_cell_angle_alpha   145.74
_cell_angle_beta   145.74
_cell_angle_gamma   49.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRh2Cl
_chemical_formula_sum   'Ca1 Rh2 Cl1'
_cell_volume   78.11
_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  0.71  1.0
  Rh  Rh2  1  0.85  0.0  0.85  1.0
  Rh  Rh3  1  0.0  0.85  0.85  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_CaRh2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   114.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaRh2Cl
_chemical_formula_sum   'Ca2 Rh4 Cl2'
_cell_volume   156.23
_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  0.21  0.5  0.71  1.0
  Rh  Rh1  4  0.43  0.42  0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ca Rh Rh Cl
Ca Rh Rh Cl 0 1 - o o 0 2 o - o 0 3 o o + 1 3 + o + 2 3 o + + 