data_[Ca2Ni3Mo1P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0060]
_cell_length_b [4.0060]
_cell_length_c [9.4951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2Ni3MoP4]
_chemical_formula_sum '[Ca2 Ni3 Mo1 P4]'
_cell_volume [152.3799]
_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  2  0.0000  0.5000  0.7685  1.0
  Ni  Ni1  2  0.0000  0.5000  0.1153  1.0
  Ni  Ni2  1  0.0000  0.0000  0.5000  1.0
  Mo  Mo3  1  0.5000  0.5000  0.5000  1.0
  P  P4  2  0.0000  0.5000  0.3606  1.0
  P  P5  1  0.0000  0.0000  0.0000  1.0
  P  P6  1  0.5000  0.5000  0.0000  1.0
]