data_CaZrP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   10.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   135.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrP3
_chemical_formula_sum   'Ca2 Zr2 P6'
_cell_volume   196.01
_cell_formula_units_Z   2
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  0.97  0.96  0.75  1.0
  Ca  Ca1  1  0.97  0.04  0.58  1.0
  Zr  Zr8  1  0.0  0.0  0.0  1.0
  Zr  Zr9  1  0.0  0.0  0.17  1.0
  P  P2  1  0.97  0.76  0.75  1.0
  P  P3  1  0.97  0.24  0.58  1.0
  P  P4  1  0.97  0.98  0.5  1.0
  P  P5  1  0.97  0.02  0.83  1.0
  P  P6  1  0.97  0.02  0.67  1.0
  P  P7  1  0.97  0.98  0.66  1.0

data_CaZrP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   5.21
_cell_length_c   10.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrP3
_chemical_formula_sum   'Ca2 Zr2 P6'
_cell_volume   196.01
_cell_formula_units_Z   2
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  0.04  0.01  0.75  1.0
  Ca  Ca1  1  0.96  0.93  0.58  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.17  1.0
  P  P4  1  0.02  0.98  0.5  1.0
  P  P5  1  0.02  0.98  0.66  1.0
  P  P6  1  0.24  0.21  0.75  1.0
  P  P7  1  0.76  0.72  0.58  1.0
  P  P8  1  0.98  0.95  0.67  1.0
  P  P9  1  0.98  0.95  0.83  1.0

Ca Ca Zr Zr P P P P P P