data_LiCa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   38.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Fe
_chemical_formula_sum   'Li1 Ca2 Fe1'
_cell_volume   97.27
_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  Li3  1  0.0  0.0  0.4  1.0
  Ca  Ca0  1  0.21  0.0  0.95  1.0
  Ca  Ca1  1  0.0  0.0  0.78  1.0
  Fe  Fe2  1  0.21  0.0  0.06  1.0

data_LiCa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.42
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   109.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Fe
_chemical_formula_sum   'Li1 Ca2 Fe1'
_cell_volume   97.27
_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  0.6  0.0  0.6  1.0
  Ca  Ca1  1  0.05  0.21  0.05  1.0
  Ca  Ca2  1  0.22  0.0  0.22  1.0
  Fe  Fe3  1  0.94  0.21  0.94  1.0

Li Ca Ca Fe