data_CaZr2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Mn
_chemical_formula_sum   'Ca1 Zr2 Mn1'
_cell_volume   87.56
_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  0.45  1.0
  Zr  Zr2  1  0.0  0.0  0.43  1.0
  Zr  Zr3  1  0.79  0.0  0.52  1.0
  Mn  Mn1  1  0.79  0.0  0.16  1.0

data_CaZr2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Mn
_chemical_formula_sum   'Ca1 Zr2 Mn1'
_cell_volume   87.56
_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  0.45  1.0
  Zr  Zr1  1  0.0  0.0  0.43  1.0
  Zr  Zr2  1  0.79  0.0  0.52  1.0
  Mn  Mn3  1  0.79  0.0  0.16  1.0

Ca Zr Zr Mn