data_CaZr2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   136.58
_cell_angle_beta   136.58
_cell_angle_gamma   63.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Re
_chemical_formula_sum   'Ca1 Zr2 Re1'
_cell_volume   86.43
_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  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.86  1.0
  Zr  Zr3  1  0.0  0.11  0.43  1.0
  Re  Re1  1  0.11  0.0  0.43  1.0

data_CaZr2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   5.7
_cell_angle_alpha   111.71
_cell_angle_beta   111.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Re
_chemical_formula_sum   'Ca1 Zr2 Re1'
_cell_volume   86.43
_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  0.0  1.0
  Zr  Zr1  1  0.32  0.43  0.32  1.0
  Zr  Zr2  1  0.86  0.86  0.86  1.0
  Re  Re3  1  0.43  0.32  0.32  1.0

Ca Zr Zr Re
Ca Zr Zr Re 0 1 o o - 2 3 o o o 