data_CaRhSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   4.12
_cell_angle_alpha   90.36
_cell_angle_beta   90.36
_cell_angle_gamma   36.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRhSe2
_chemical_formula_sum   'Ca1 Rh1 Se2'
_cell_volume   88.23
_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  0.4  0.0  0.55  1.0
  Rh  Rh1  1  0.73  0.0  0.32  1.0
  Se  Se2  1  0.29  0.0  0.5  1.0
  Se  Se3  1  0.52  0.0  0.82  1.0

data_CaRhSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.12
_cell_length_c   5.97
_cell_angle_alpha   90.36
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRhSe2
_chemical_formula_sum   'Ca1 Rh1 Se2'
_cell_volume   88.23
_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  0.55  0.4  1.0
  Rh  Rh1  1  0.0  0.32  0.73  1.0
  Se  Se2  1  0.0  0.5  0.29  1.0
  Se  Se3  1  0.0  0.82  0.52  1.0

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