data_CaZrMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   150.29
_cell_angle_beta   150.29
_cell_angle_gamma   42.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrMn
_chemical_formula_sum   'Ca1 Zr1 Mn1'
_cell_volume   66.95
_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  0.82  1.0
  Zr  Zr2  1  0.0  0.0  0.61  1.0
  Mn  Mn1  1  0.0  0.0  0.75  1.0

data_CaZrMn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   111.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZrMn
_chemical_formula_sum   'Ca2 Zr2 Mn2'
_cell_volume   133.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.18  1.0
  Zr  Zr1  2  0.0  0.0  0.39  1.0
  Mn  Mn2  2  0.0  0.0  0.25  1.0

Ca Zr Mn
Ca Zr Mn 0 2 o o o 1 2 o o o 