data_LiCa2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   5.43
_cell_angle_alpha   107.13
_cell_angle_beta   107.13
_cell_angle_gamma   31.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Cr
_chemical_formula_sum   'Li1 Ca2 Cr1'
_cell_volume   99.16
_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  Li3  1  0.74  0.0  0.25  1.0
  Ca  Ca0  1  0.09  0.0  0.26  1.0
  Ca  Ca1  1  0.41  0.0  0.52  1.0
  Cr  Cr2  1  0.65  0.0  0.73  1.0

data_LiCa2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.43
_cell_length_c   6.03
_cell_angle_alpha   107.13
_cell_angle_beta   105.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Cr
_chemical_formula_sum   'Li1 Ca2 Cr1'
_cell_volume   99.16
_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  0.25  0.74  1.0
  Ca  Ca1  1  0.0  0.26  0.09  1.0
  Ca  Ca2  1  0.0  0.52  0.41  1.0
  Cr  Cr3  1  0.0  0.73  0.65  1.0

Li Ca Ca Cr
Li Ca Ca Cr 0 1 + o o 1 2 o o o 2 3 o o o 