data_CaZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   21.51
_cell_angle_beta   21.51
_cell_angle_gamma   21.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrFe2
_chemical_formula_sum   'Ca1 Zr1 Fe2'
_cell_volume   77.21
_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
  Zr  Zr3  1  0.0  0.0  0.72  1.0
  Fe  Fe1  1  0.0  0.0  0.31  1.0
  Fe  Fe2  1  0.0  0.0  0.13  1.0

data_CaZrFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   3.24
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   102.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZrFe2
_chemical_formula_sum   'Ca2 Zr2 Fe4'
_cell_volume   154.42
_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  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.28  1.0
  Fe  Fe2  2  -0.0  0.0  0.69  1.0
  Fe  Fe3  2  0.0  0.0  0.87  1.0

Ca Zr Fe Fe
Ca Zr Fe Fe 0 3 o o o 0 1 o o - 2 3 o o o 