data_Ca2CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuRe
_chemical_formula_sum   'Ca2 Cu1 Re1'
_cell_volume   84.38
_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  0.8  0.99  0.45  1.0
  Ca  Ca1  1  0.8  0.01  0.45  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.61  0.0  0.0  1.0

data_Ca2CuRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   96.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuRe
_chemical_formula_sum   'Ca2 Cu1 Re1'
_cell_volume   84.38
_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  0.45  0.8  0.01  1.0
  Ca  Ca1  1  0.45  0.8  0.99  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.61  0.0  1.0

Ca Ca Cu Re