data_CaLa2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.66
_cell_length_b   10.66
_cell_length_c   10.66
_cell_angle_alpha   19.95
_cell_angle_beta   19.95
_cell_angle_gamma   19.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Cr
_chemical_formula_sum   'Ca1 La2 Cr1'
_cell_volume   123.23
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  La  La2  1  0.0  0.0  0.16  1.0
  La  La3  1  0.0  0.0  0.17  1.0
  Cr  Cr1  1  0.0  0.0  0.66  1.0

data_CaLa2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   3.69
_cell_length_c   10.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLa2Cr
_chemical_formula_sum   'Ca2 La4 Cr2'
_cell_volume   246.46
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  La  La1  2  0.0  0.0  0.83  1.0
  La  La2  2  0.0  0.0  0.84  1.0
  Cr  Cr3  2  0.0  0.0  0.34  1.0

Ca La La Cr