data_CaYZrMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYZrMn
_chemical_formula_sum   'Ca1 Y1 Zr1 Mn1'
_cell_volume   93.51
_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  Y2  1  0.6  0.6  0.6  1.0
  Zr  Zr3  1  0.8  0.8  0.8  1.0
  Mn  Mn1  1  0.4  0.4  0.4  1.0

data_CaYZrMn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYZrMn
_chemical_formula_sum   'Ca3 Y3 Zr3 Mn3'
_cell_volume   280.54
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.4  1.0
  Zr  Zr2  3  0.0  0.0  0.2  1.0
  Mn  Mn3  3  0.0  0.0  0.6  1.0

Ca Y Zr Mn
CaYZrMn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent Y(1), four equivalent Zr(1), and three equivalent Mn(1) atoms. All Ca(1)-Y(1) bond lengths are 3.05 Å. There is one shorter (2.48 Å) and three longer (3.39 Å) Ca(1)-Zr(1) bond lengths. All Ca(1)-Mn(1) bond lengths are 3.07 Å. Y(1) is bonded in a 2-coordinate geometry to three equivalent Ca(1), one Zr(1), and four equivalent Mn(1) atoms. The Y(1)-Zr(1) bond length is 2.48 Å. There is one shorter (2.48 Å) and three longer (3.39 Å) Y(1)-Mn(1) bond lengths. Zr(1) is bonded in a 2-coordinate geometry to four equivalent Ca(1), one Y(1), and three equivalent Mn(1) atoms. All Zr(1)-Mn(1) bond lengths are 3.05 Å. Mn(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent Y(1), and three equivalent Zr(1) atoms.