data_CaLa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Mn
_chemical_formula_sum   'Ca1 La2 Mn1'
_cell_volume   112.82
_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  0.17  1.0
  La  La1  1  0.77  0.77  0.29  1.0
  La  La2  1  0.0  0.0  0.86  1.0
  Mn  Mn3  1  0.77  0.77  0.23  1.0

data_CaLa2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLa2Mn
_chemical_formula_sum   'Ca2 La4 Mn2'
_cell_volume   225.63
_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  0.17  1.0
  La  La1  2  0.0  0.0  0.86  1.0
  La  La2  2  0.27  0.5  0.29  1.0
  Mn  Mn3  2  0.27  0.5  0.23  1.0

Ca La La Mn
Ca La La Mn 0 3 - - o 0 2 o o - 1 3 o o o 2 3 - - + 2 2 + o o 2 2 o + o 