data_LiCa2Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Y
_chemical_formula_sum   'Li1 Ca2 Y1'
_cell_volume   139.26
_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  0.88  0.48  0.84  1.0
  Ca  Ca1  1  0.88  0.52  0.84  1.0
  Y  Y3  1  0.76  0.0  0.0  1.0

data_LiCa2Y
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   106.46
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Y
_chemical_formula_sum   'Li1 Ca2 Y1'
_cell_volume   139.26
_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  0.84  0.88  0.52  1.0
  Ca  Ca2  1  0.84  0.88  0.48  1.0
  Y  Y3  1  0.0  0.76  0.0  1.0

Li Ca Ca Y
Li Ca Ca Y 0 3 - o o 1 2 o o o 