data_CaYMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYMn2
_chemical_formula_sum   'Ca1 Y1 Mn2'
_cell_volume   91.6
_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  0.0  0.0  0.92  1.0
  Mn  Mn1  1  0.36  0.0  0.1  1.0
  Mn  Mn2  1  0.36  0.0  0.75  1.0

data_CaYMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   7.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYMn2
_chemical_formula_sum   'Ca1 Y1 Mn2'
_cell_volume   91.6
_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  0.0  0.92  1.0
  Mn  Mn2  1  0.36  0.0  0.1  1.0
  Mn  Mn3  1  0.36  0.0  0.75  1.0

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