data_CaInRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   40.19
_cell_angle_beta   40.19
_cell_angle_gamma   40.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInRe2
_chemical_formula_sum   'Ca1 In1 Re2'
_cell_volume   93.59
_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  0.52  1.0
  In  In1  1  0.0  0.0  0.87  1.0
  Re  Re2  1  0.0  0.0  0.42  1.0
  Re  Re3  1  0.0  0.0  0.23  1.0

data_CaInRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.49
_cell_length_b   4.33
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   113.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaInRe2
_chemical_formula_sum   'Ca2 In2 Re4'
_cell_volume   187.19
_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  0.48  1.0
  In  In1  2  0.0  0.0  0.13  1.0
  Re  Re2  2  0.0  0.0  0.58  1.0
  Re  Re3  2  0.0  0.0  0.77  1.0

Ca In Re Re
Ca In Re Re 0 2 o o o 0 1 o o o 1 3 o o + 2 3 o o o 