data_LiCa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   6.83
_cell_angle_alpha   94.37
_cell_angle_beta   94.37
_cell_angle_gamma   33.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Re
_chemical_formula_sum   'Li1 Ca2 Re1'
_cell_volume   94.16
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.09  0.0  0.86  1.0
  Ca  Ca1  1  0.91  0.0  0.95  1.0
  Re  Re3  1  0.5  0.0  0.41  1.0

data_LiCa2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.99
_cell_length_c   6.83
_cell_angle_alpha   94.37
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Re
_chemical_formula_sum   'Li1 Ca2 Re1'
_cell_volume   94.16
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.09  0.05  1.0
  Ca  Ca2  1  0.0  0.91  0.14  1.0
  Re  Re3  1  0.0  0.5  0.59  1.0

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