data_Ca3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   12.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zr
_chemical_formula_sum   'Ca3 Zr1'
_cell_volume   137.46
_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  1.0  0.07  0.91  1.0
  Ca  Ca1  1  1.0  0.07  0.38  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.14  1.0

data_Ca3Zr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.59
_cell_length_b   6.22
_cell_length_c   12.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca3Zr
_chemical_formula_sum   'Ca6 Zr2'
_cell_volume   274.92
_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
  Ca  Ca1  2  0.07  0.0  0.38  1.0
  Ca  Ca2  2  0.07  0.0  0.91  1.0
  Zr  Zr3  2  0.0  0.0  0.14  1.0

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