data_Ca2ZrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   5.97
_cell_angle_alpha   117.62
_cell_angle_beta   117.62
_cell_angle_gamma   34.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrP
_chemical_formula_sum   'Ca2 Zr1 P1'
_cell_volume   112.87
_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  0.3  0.0  0.14  1.0
  Ca  Ca1  1  0.38  0.0  0.43  1.0
  Zr  Zr3  1  0.89  0.0  0.49  1.0
  P  P2  1  0.93  0.0  0.99  1.0

data_Ca2ZrP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.97
_cell_length_c   6.19
_cell_angle_alpha   117.62
_cell_angle_beta   107.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrP
_chemical_formula_sum   'Ca2 Zr1 P1'
_cell_volume   112.87
_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  0.14  0.3  1.0
  Ca  Ca1  1  0.0  0.43  0.38  1.0
  Zr  Zr2  1  0.0  0.49  0.89  1.0
  P  P3  1  0.0  0.99  0.93  1.0

Ca Ca Zr P