data_Ca2YMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YMn
_chemical_formula_sum   'Ca2 Y1 Mn1'
_cell_volume   114.8
_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  0.13  1.0
  Ca  Ca1  1  0.44  0.0  0.29  1.0
  Y  Y3  1  0.44  0.0  0.03  1.0
  Mn  Mn2  1  0.0  0.0  0.45  1.0

data_Ca2YMn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2YMn
_chemical_formula_sum   'Ca2 Y1 Mn1'
_cell_volume   114.89
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.13  1.0
  Ca  Ca1  1  0.44  0.0  0.29  1.0
  Y  Y2  1  0.44  0.0  0.03  1.0
  Mn  Mn3  1  0.0  0.0  0.45  1.0

Ca Ca Y Mn