data_CaYMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.41
_cell_angle_alpha   91.75
_cell_angle_beta   91.75
_cell_angle_gamma   96.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYMn2
_chemical_formula_sum   'Ca1 Y1 Mn2'
_cell_volume   89.83
_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
  Y  Y3  1  0.43  0.0  0.0  1.0
  Mn  Mn1  1  0.64  0.92  0.71  1.0
  Mn  Mn2  1  0.64  0.08  0.71  1.0

data_CaYMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   96.43
_cell_angle_beta   91.75
_cell_angle_gamma   91.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYMn2
_chemical_formula_sum   'Ca1 Y1 Mn2'
_cell_volume   89.83
_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
  Y  Y1  1  0.0  0.43  0.0  1.0
  Mn  Mn2  1  0.71  0.64  0.08  1.0
  Mn  Mn3  1  0.71  0.64  0.92  1.0

Ca Y Mn Mn