data_LiZrCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   141.99
_cell_angle_beta   141.99
_cell_angle_gamma   54.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrCo
_chemical_formula_sum   'Li1 Zr1 Co1'
_cell_volume   47.47
_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  0.09  1.0
  Zr  Zr2  1  0.0  0.0  0.74  1.0
  Co  Co0  1  0.0  0.0  0.06  1.0

data_LiZrCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   117.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrCo
_chemical_formula_sum   'Li2 Zr2 Co2'
_cell_volume   94.94
_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  0.09  0.0  0.09  1.0
  Zr  Zr1  2  0.24  0.5  0.74  1.0
  Co  Co2  2  0.06  0.0  0.06  1.0

Li Zr Co