data_[Ca1Re1Rh2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8330]
_cell_length_b [4.6795]
_cell_length_c [4.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaReRh2]
_chemical_formula_sum '[Ca1 Re1 Rh2]'
_cell_volume [65.4534]
_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  0.4531  0.0000  0.4304  1
  Re  Re1  1  0.2700  0.5000  0.8226  1
  Rh  Rh2  1  0.8585  0.0000  0.9393  1
  Rh  Rh3  1  0.9183  0.5000  0.3078  1
]