data_LiTaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   159.1
_cell_angle_beta   159.1
_cell_angle_gamma   29.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaCr
_chemical_formula_sum   'Li1 Ta1 Cr1'
_cell_volume   46.44
_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
  Li  Li1  1  0.0  0.0  0.72  1.0
  Ta  Ta2  1  0.0  0.0  0.1  1.0
  Cr  Cr0  1  0.0  0.0  0.81  1.0

data_LiTaCr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   104.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiTaCr
_chemical_formula_sum   'Li2 Ta2 Cr2'
_cell_volume   92.89
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.22  0.5  0.72  1.0
  Ta  Ta1  2  0.1  0.0  0.1  1.0
  Cr  Cr2  2  0.31  0.5  0.81  1.0

Li Ta Cr