data_CaRh2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   46.39
_cell_angle_beta   46.39
_cell_angle_gamma   46.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRh2Se
_chemical_formula_sum   'Ca1 Rh2 Se1'
_cell_volume   80.86
_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
  Rh  Rh1  1  0.0  0.0  0.97  1.0
  Rh  Rh2  1  0.0  0.0  0.8  1.0
  Se  Se3  1  0.0  0.0  0.38  1.0

data_CaRh2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.54
_cell_length_b   4.35
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   117.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaRh2Se
_chemical_formula_sum   'Ca2 Rh4 Se2'
_cell_volume   161.71
_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
  Rh  Rh1  2  -0.0  0.0  0.8  1.0
  Rh  Rh2  2  -0.0  0.0  0.97  1.0
  Se  Se3  2  -0.0  0.0  0.38  1.0

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