data_CaCo2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   3.0
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCo2Re
_chemical_formula_sum   'Ca1 Co2 Re1'
_cell_volume   62.39
_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  0.56  1.0
  Co  Co1  1  0.43  0.5  0.54  1.0
  Co  Co2  1  0.0  0.0  0.64  1.0
  Re  Re3  1  0.43  0.5  0.16  1.0

data_CaCo2Re
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.86
_cell_length_b   3.0
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaCo2Re
_chemical_formula_sum   'Ca1 Co2 Re1'
_cell_volume   62.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.56  1.0
  Co  Co1  1  0.0  0.0  0.64  1.0
  Co  Co2  1  0.43  0.5  0.54  1.0
  Re  Re3  1  0.43  0.5  0.16  1.0

Ca Co Co Re
Ca Co Co Re 0 2 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o o 3 3 + o o 3 3 o + o 