data_CaScRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91
_cell_length_b   7.73
_cell_length_c   3.05
_cell_angle_alpha   81.97
_cell_angle_beta   75.59
_cell_angle_gamma   22.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScRe
_chemical_formula_sum   'Ca1 Sc1 Re1'
_cell_volume   66.85
_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  0.81  0.45  0.72  1.0
  Sc  Sc2  1  0.81  0.45  0.47  1.0
  Re  Re1  1  0.81  0.45  0.88  1.0

data_CaScRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.63
_cell_length_b   15.04
_cell_length_c   3.05
_cell_angle_alpha   90.0
_cell_angle_beta   126.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaScRe
_chemical_formula_sum   'Ca2 Sc2 Re2'
_cell_volume   133.7
_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  0.22  0.5  0.54  1.0
  Sc  Sc1  2  0.47  0.0  0.28  1.0
  Re  Re2  2  0.38  0.5  0.7  1.0

Ca Sc Re