data_LaZr2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   123.28
_cell_angle_beta   123.28
_cell_angle_gamma   84.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Cr
_chemical_formula_sum   'La1 Zr2 Cr1'
_cell_volume   85.44
_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
  La  La1  1  0.0  0.0  0.73  1.0
  Zr  Zr2  1  0.0  0.39  0.87  1.0
  Zr  Zr3  1  0.39  0.0  0.87  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_LaZr2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   132.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZr2Cr
_chemical_formula_sum   'La2 Zr4 Cr2'
_cell_volume   170.88
_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
  La  La0  2  0.0  0.0  0.73  1.0
  Zr  Zr1  4  0.3  0.3  0.47  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0

La Zr Zr Cr