data_BaLi2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   147.38
_cell_angle_beta   129.04
_cell_angle_gamma   61.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ca
_chemical_formula_sum   'Ba1 Li2 Ca1'
_cell_volume   145.44
_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
  Ba  Ba0  1  0.98  0.0  0.81  1.0
  Li  Li2  1  0.98  0.0  0.38  1.0
  Li  Li3  1  0.0  0.0  0.58  1.0
  Ca  Ca1  1  0.0  0.0  0.39  1.0

data_BaLi2Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   6.07
_cell_length_c   7.05
_cell_angle_alpha   115.48
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLi2Ca
_chemical_formula_sum   'Ba1 Li2 Ca1'
_cell_volume   145.44
_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
  Ba  Ba0  1  0.17  0.19  0.17  1.0
  Li  Li1  1  0.42  0.42  0.42  1.0
  Li  Li2  1  0.6  0.62  0.6  1.0
  Ca  Ca3  1  0.61  0.61  0.61  1.0

Ba Li Li Ca