data_CaLaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   134.54
_cell_angle_beta   134.54
_cell_angle_gamma   66.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaMn2
_chemical_formula_sum   'Ca1 La1 Mn2'
_cell_volume   95.8
_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  La1  1  0.23  0.0  0.41  1.0
  Mn  Mn2  1  0.0  0.0  0.83  1.0
  Mn  Mn3  1  0.0  0.23  0.41  1.0

data_CaLaMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.76
_cell_angle_alpha   112.73
_cell_angle_beta   112.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaMn2
_chemical_formula_sum   'Ca1 La1 Mn2'
_cell_volume   95.8
_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  La1  1  0.59  0.0  0.81  1.0
  Mn  Mn2  1  0.17  0.0  0.17  1.0
  Mn  Mn3  1  0.81  0.23  0.81  1.0

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