data_Ca3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.49
_cell_angle_alpha   98.84
_cell_angle_beta   98.84
_cell_angle_gamma   32.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zr
_chemical_formula_sum   'Ca3 Zr1'
_cell_volume   137.7
_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
  Ca  Ca1  1  0.18  0.0  0.69  1.0
  Ca  Ca2  1  0.91  0.0  0.71  1.0
  Zr  Zr3  1  0.54  0.0  0.2  1.0

data_Ca3Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   6.32
_cell_length_c   6.49
_cell_angle_alpha   98.84
_cell_angle_beta   90.0
_cell_angle_gamma   106.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zr
_chemical_formula_sum   'Ca3 Zr1'
_cell_volume   137.7
_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
  Ca  Ca1  1  0.0  0.09  0.29  1.0
  Ca  Ca2  1  0.0  0.82  0.31  1.0
  Zr  Zr3  1  0.0  0.46  0.8  1.0

Ca Ca Ca Zr