data_CaZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.24
_cell_angle_alpha   103.94
_cell_angle_beta   103.94
_cell_angle_gamma   32.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrMn2
_chemical_formula_sum   'Ca1 Zr1 Mn2'
_cell_volume   81.67
_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  0.8  0.0  0.08  1.0
  Zr  Zr3  1  0.48  0.0  0.15  1.0
  Mn  Mn1  1  0.02  0.0  0.03  1.0
  Mn  Mn2  1  0.26  0.0  0.43  1.0

data_CaZrMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.24
_cell_length_c   5.5
_cell_angle_alpha   103.94
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrMn2
_chemical_formula_sum   'Ca1 Zr1 Mn2'
_cell_volume   81.67
_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  0.08  0.8  1.0
  Zr  Zr1  1  0.0  0.15  0.48  1.0
  Mn  Mn2  1  0.0  0.03  0.02  1.0
  Mn  Mn3  1  0.0  0.43  0.26  1.0

Ca Zr Mn Mn
Ca Zr Mn Mn 0 2 + o o 0 1 o o o 1 3 o o o 2 3 o o o 